id sid tid token lemma pos cord-183197-dxmto1tu 1 1 key key NN cord-183197-dxmto1tu 1 2 : : : cord-183197-dxmto1tu 1 3 cord-183197-dxmto1tu cord-183197-dxmto1tu . cord-183197-dxmto1tu 2 1 authors author NNS cord-183197-dxmto1tu 2 2 : : : cord-183197-dxmto1tu 2 3 Zhao Zhao NNP cord-183197-dxmto1tu 2 4 , , , cord-183197-dxmto1tu 2 5 Tom Tom NNP cord-183197-dxmto1tu 2 6 Y. Y. NNP cord-183197-dxmto1tu 2 7 ; ; : cord-183197-dxmto1tu 3 1 Patankar Patankar NNP cord-183197-dxmto1tu 3 2 , , , cord-183197-dxmto1tu 3 3 Neelesh Neelesh NNP cord-183197-dxmto1tu 3 4 A. a. NN cord-183197-dxmto1tu 3 5 title title NN cord-183197-dxmto1tu 3 6 : : : cord-183197-dxmto1tu 3 7 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 3 8 as as IN cord-183197-dxmto1tu 3 9 an an DT cord-183197-dxmto1tu 3 10 inhibitor inhibitor NN cord-183197-dxmto1tu 3 11 to to IN cord-183197-dxmto1tu 3 12 the the DT cord-183197-dxmto1tu 3 13 coronavirus coronavirus NN cord-183197-dxmto1tu 3 14 SARS SARS NNP cord-183197-dxmto1tu 3 15 - - HYPH cord-183197-dxmto1tu 3 16 CoV-2 CoV-2 NNP cord-183197-dxmto1tu 3 17 date date NN cord-183197-dxmto1tu 3 18 : : : cord-183197-dxmto1tu 4 1 2020 2020 CD cord-183197-dxmto1tu 4 2 - - SYM cord-183197-dxmto1tu 4 3 08 08 CD cord-183197-dxmto1tu 4 4 - - SYM cord-183197-dxmto1tu 4 5 13 13 CD cord-183197-dxmto1tu 4 6 journal journal NN cord-183197-dxmto1tu 4 7 : : : cord-183197-dxmto1tu 5 1 nan nan NNP cord-183197-dxmto1tu 5 2 DOI DOI NNP cord-183197-dxmto1tu 5 3 : : : cord-183197-dxmto1tu 5 4 nan nan NNP cord-183197-dxmto1tu 5 5 sha sha NNP cord-183197-dxmto1tu 5 6 : : : cord-183197-dxmto1tu 6 1 f222e7a05c6ff4c861e032736e7c6077ac4f05ec f222e7a05c6ff4c861e032736e7c6077ac4f05ec DT cord-183197-dxmto1tu 6 2 doc_id doc_id CD cord-183197-dxmto1tu 7 1 : : : cord-183197-dxmto1tu 7 2 183197 183197 CD cord-183197-dxmto1tu 7 3 cord_uid cord_uid NNS cord-183197-dxmto1tu 7 4 : : : cord-183197-dxmto1tu 8 1 dxmto1tu dxmto1tu NNP cord-183197-dxmto1tu 9 1 The the DT cord-183197-dxmto1tu 9 2 coronavirus coronavirus NN cord-183197-dxmto1tu 9 3 SARS SARS NNP cord-183197-dxmto1tu 9 4 - - HYPH cord-183197-dxmto1tu 9 5 CoV-2 CoV-2 NNP cord-183197-dxmto1tu 9 6 remains remain VBZ cord-183197-dxmto1tu 9 7 an an DT cord-183197-dxmto1tu 9 8 extant extant JJ cord-183197-dxmto1tu 9 9 threat threat NN cord-183197-dxmto1tu 9 10 against against IN cord-183197-dxmto1tu 9 11 public public JJ cord-183197-dxmto1tu 9 12 health health NN cord-183197-dxmto1tu 9 13 on on IN cord-183197-dxmto1tu 9 14 a a DT cord-183197-dxmto1tu 9 15 global global JJ cord-183197-dxmto1tu 9 16 scale scale NN cord-183197-dxmto1tu 9 17 . . . cord-183197-dxmto1tu 10 1 Cell cell NN cord-183197-dxmto1tu 10 2 infection infection NN cord-183197-dxmto1tu 10 3 begins begin VBZ cord-183197-dxmto1tu 10 4 when when WRB cord-183197-dxmto1tu 10 5 the the DT cord-183197-dxmto1tu 10 6 spike spike NN cord-183197-dxmto1tu 10 7 protein protein NN cord-183197-dxmto1tu 10 8 of of IN cord-183197-dxmto1tu 10 9 SARS SARS NNP cord-183197-dxmto1tu 10 10 - - HYPH cord-183197-dxmto1tu 10 11 CoV-2 CoV-2 NNP cord-183197-dxmto1tu 10 12 binds bind VBZ cord-183197-dxmto1tu 10 13 with with IN cord-183197-dxmto1tu 10 14 the the DT cord-183197-dxmto1tu 10 15 cell cell NN cord-183197-dxmto1tu 10 16 receptor receptor NN cord-183197-dxmto1tu 10 17 , , , cord-183197-dxmto1tu 10 18 angiotensin angiotensin NN cord-183197-dxmto1tu 10 19 - - HYPH cord-183197-dxmto1tu 10 20 converting convert VBG cord-183197-dxmto1tu 10 21 enzyme enzyme NN cord-183197-dxmto1tu 10 22 2 2 CD cord-183197-dxmto1tu 10 23 ( ( -LRB- cord-183197-dxmto1tu 10 24 ACE2 ACE2 NNP cord-183197-dxmto1tu 10 25 ) ) -RRB- cord-183197-dxmto1tu 10 26 . . . cord-183197-dxmto1tu 11 1 Here here RB cord-183197-dxmto1tu 11 2 , , , cord-183197-dxmto1tu 11 3 we -PRON- PRP cord-183197-dxmto1tu 11 4 address address VBP cord-183197-dxmto1tu 11 5 the the DT cord-183197-dxmto1tu 11 6 role role NN cord-183197-dxmto1tu 11 7 of of IN cord-183197-dxmto1tu 11 8 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 11 9 as as IN cord-183197-dxmto1tu 11 10 an an DT cord-183197-dxmto1tu 11 11 inhibitor inhibitor NN cord-183197-dxmto1tu 11 12 for for IN cord-183197-dxmto1tu 11 13 the the DT cord-183197-dxmto1tu 11 14 receptor receptor NN cord-183197-dxmto1tu 11 15 - - HYPH cord-183197-dxmto1tu 11 16 binding bind VBG cord-183197-dxmto1tu 11 17 domain domain NN cord-183197-dxmto1tu 11 18 ( ( -LRB- cord-183197-dxmto1tu 11 19 RBD RBD NNP cord-183197-dxmto1tu 11 20 ) ) -RRB- cord-183197-dxmto1tu 11 21 of of IN cord-183197-dxmto1tu 11 22 the the DT cord-183197-dxmto1tu 11 23 spike spike NN cord-183197-dxmto1tu 11 24 protein protein NN cord-183197-dxmto1tu 11 25 . . . cord-183197-dxmto1tu 12 1 Targeted targeted JJ cord-183197-dxmto1tu 12 2 molecular molecular JJ cord-183197-dxmto1tu 12 3 investigation investigation NN cord-183197-dxmto1tu 12 4 show show VBP cord-183197-dxmto1tu 12 5 that that IN cord-183197-dxmto1tu 12 6 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 12 7 binds bind VBZ cord-183197-dxmto1tu 12 8 more more RBR cord-183197-dxmto1tu 12 9 favorably favorably RB cord-183197-dxmto1tu 12 10 to to IN cord-183197-dxmto1tu 12 11 the the DT cord-183197-dxmto1tu 12 12 RBD RBD NNP cord-183197-dxmto1tu 12 13 ( ( -LRB- cord-183197-dxmto1tu 12 14 -9.40 -9.40 CD cord-183197-dxmto1tu 12 15 kcal kcal NNP cord-183197-dxmto1tu 12 16 / / SYM cord-183197-dxmto1tu 12 17 mol mol NN cord-183197-dxmto1tu 12 18 ) ) -RRB- cord-183197-dxmto1tu 12 19 compared compare VBN cord-183197-dxmto1tu 12 20 to to IN cord-183197-dxmto1tu 12 21 Chloroquine Chloroquine NNP cord-183197-dxmto1tu 12 22 ( ( -LRB- cord-183197-dxmto1tu 12 23 -6.31 -6.31 CD cord-183197-dxmto1tu 12 24 kcal kcal NNP cord-183197-dxmto1tu 12 25 / / SYM cord-183197-dxmto1tu 12 26 mol mol NN cord-183197-dxmto1tu 12 27 ) ) -RRB- cord-183197-dxmto1tu 12 28 or or CC cord-183197-dxmto1tu 12 29 Doxycycline Doxycycline NNP cord-183197-dxmto1tu 12 30 ( ( -LRB- cord-183197-dxmto1tu 12 31 -8.08 -8.08 CD cord-183197-dxmto1tu 12 32 kcal kcal NNP cord-183197-dxmto1tu 12 33 / / SYM cord-183197-dxmto1tu 12 34 mol mol NN cord-183197-dxmto1tu 12 35 ) ) -RRB- cord-183197-dxmto1tu 12 36 and and CC cord-183197-dxmto1tu 12 37 inhibits inhibit VBZ cord-183197-dxmto1tu 12 38 attachment attachment NN cord-183197-dxmto1tu 12 39 to to IN cord-183197-dxmto1tu 12 40 ACE2 ACE2 NNP cord-183197-dxmto1tu 12 41 to to IN cord-183197-dxmto1tu 12 42 a a DT cord-183197-dxmto1tu 12 43 greater great JJR cord-183197-dxmto1tu 12 44 degree degree NN cord-183197-dxmto1tu 12 45 ( ( -LRB- cord-183197-dxmto1tu 12 46 binding bind VBG cord-183197-dxmto1tu 12 47 efficiency efficiency NN cord-183197-dxmto1tu 12 48 of of IN cord-183197-dxmto1tu 12 49 2.98 2.98 CD cord-183197-dxmto1tu 12 50 $ $ $ cord-183197-dxmto1tu 13 1 frac{text{kcal}}{text{mol}cdot frac{text{kcal}}{text{mol}cdot NN cord-183197-dxmto1tu 13 2 text{nm}^2}$ text{nm}^2}$ JJ cord-183197-dxmto1tu 13 3 for for IN cord-183197-dxmto1tu 13 4 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 13 5 - - HYPH cord-183197-dxmto1tu 13 6 RBD RBD NNP cord-183197-dxmto1tu 13 7 , , , cord-183197-dxmto1tu 13 8 5.59 5.59 CD cord-183197-dxmto1tu 13 9 $ $ $ cord-183197-dxmto1tu 14 1 frac{text{kcal}}{text{mol}cdot frac{text{kcal}}{text{mol}cdot NN cord-183197-dxmto1tu 14 2 text{nm}^2}$ text{nm}^2}$ JJ cord-183197-dxmto1tu 14 3 for for IN cord-183197-dxmto1tu 14 4 Chloroquine Chloroquine NNP cord-183197-dxmto1tu 14 5 - - HYPH cord-183197-dxmto1tu 14 6 RBD RBD NNP cord-183197-dxmto1tu 14 7 , , , cord-183197-dxmto1tu 14 8 5.16 5.16 CD cord-183197-dxmto1tu 14 9 $ $ $ cord-183197-dxmto1tu 15 1 frac{text{kcal}}{text{mol}cdot frac{text{kcal}}{text{mol}cdot NN cord-183197-dxmto1tu 15 2 text{nm}^2}$ text{nm}^2}$ JJ cord-183197-dxmto1tu 15 3 for for IN cord-183197-dxmto1tu 15 4 Doxycycline Doxycycline NNP cord-183197-dxmto1tu 15 5 - - HYPH cord-183197-dxmto1tu 15 6 RBD RBD NNP cord-183197-dxmto1tu 15 7 ) ) -RRB- cord-183197-dxmto1tu 15 8 . . . cord-183197-dxmto1tu 16 1 Stronger strong JJR cord-183197-dxmto1tu 16 2 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 16 3 inhibition inhibition NN cord-183197-dxmto1tu 16 4 is be VBZ cord-183197-dxmto1tu 16 5 verified verify VBN cord-183197-dxmto1tu 16 6 with with IN cord-183197-dxmto1tu 16 7 nonequilibrium nonequilibrium JJ cord-183197-dxmto1tu 16 8 PMF PMF NNP cord-183197-dxmto1tu 16 9 calculations calculation NNS cord-183197-dxmto1tu 16 10 , , , cord-183197-dxmto1tu 16 11 for for IN cord-183197-dxmto1tu 16 12 which which WDT cord-183197-dxmto1tu 16 13 the the DT cord-183197-dxmto1tu 16 14 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 16 15 - - HYPH cord-183197-dxmto1tu 16 16 RBD RBD NNP cord-183197-dxmto1tu 16 17 complex complex NN cord-183197-dxmto1tu 16 18 exhibits exhibit VBZ cord-183197-dxmto1tu 16 19 the the DT cord-183197-dxmto1tu 16 20 lowest low JJS cord-183197-dxmto1tu 16 21 free free JJ cord-183197-dxmto1tu 16 22 energy energy NN cord-183197-dxmto1tu 16 23 profile profile NN cord-183197-dxmto1tu 16 24 along along IN cord-183197-dxmto1tu 16 25 the the DT cord-183197-dxmto1tu 16 26 dissociation dissociation NN cord-183197-dxmto1tu 16 27 pathway pathway NN cord-183197-dxmto1tu 16 28 from from IN cord-183197-dxmto1tu 16 29 ACE2 ACE2 NNP cord-183197-dxmto1tu 16 30 . . . cord-183197-dxmto1tu 17 1 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 17 2 appears appear VBZ cord-183197-dxmto1tu 17 3 to to TO cord-183197-dxmto1tu 17 4 target target VB cord-183197-dxmto1tu 17 5 viral viral JJ cord-183197-dxmto1tu 17 6 residues residue NNS cord-183197-dxmto1tu 17 7 that that WDT cord-183197-dxmto1tu 17 8 are be VBP cord-183197-dxmto1tu 17 9 usually usually RB cord-183197-dxmto1tu 17 10 involved involve VBN cord-183197-dxmto1tu 17 11 in in IN cord-183197-dxmto1tu 17 12 significant significant JJ cord-183197-dxmto1tu 17 13 hydrogen hydrogen NN cord-183197-dxmto1tu 17 14 bonding bonding NN cord-183197-dxmto1tu 17 15 with with IN cord-183197-dxmto1tu 17 16 ACE2 ACE2 NNP cord-183197-dxmto1tu 17 17 ; ; : cord-183197-dxmto1tu 17 18 this this DT cord-183197-dxmto1tu 17 19 inhibition inhibition NN cord-183197-dxmto1tu 17 20 of of IN cord-183197-dxmto1tu 17 21 cellular cellular JJ cord-183197-dxmto1tu 17 22 infection infection NN cord-183197-dxmto1tu 17 23 complements complement VBZ cord-183197-dxmto1tu 17 24 the the DT cord-183197-dxmto1tu 17 25 anti anti JJ cord-183197-dxmto1tu 17 26 - - JJ cord-183197-dxmto1tu 17 27 inflammatory inflammatory JJ cord-183197-dxmto1tu 17 28 and and CC cord-183197-dxmto1tu 17 29 cytokine cytokine JJ cord-183197-dxmto1tu 17 30 suppressing suppress VBG cord-183197-dxmto1tu 17 31 capability capability NN cord-183197-dxmto1tu 17 32 of of IN cord-183197-dxmto1tu 17 33 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 17 34 , , , cord-183197-dxmto1tu 17 35 and and CC cord-183197-dxmto1tu 17 36 may may MD cord-183197-dxmto1tu 17 37 further further RB cord-183197-dxmto1tu 17 38 reduce reduce VB cord-183197-dxmto1tu 17 39 the the DT cord-183197-dxmto1tu 17 40 duration duration NN cord-183197-dxmto1tu 17 41 of of IN cord-183197-dxmto1tu 17 42 ICU ICU NNP cord-183197-dxmto1tu 17 43 stays stay VBZ cord-183197-dxmto1tu 17 44 and and CC cord-183197-dxmto1tu 17 45 mechanical mechanical JJ cord-183197-dxmto1tu 17 46 ventilation ventilation NN cord-183197-dxmto1tu 17 47 induced induce VBN cord-183197-dxmto1tu 17 48 by by IN cord-183197-dxmto1tu 17 49 the the DT cord-183197-dxmto1tu 17 50 coronavirus coronavirus NN cord-183197-dxmto1tu 17 51 SARS SARS NNP cord-183197-dxmto1tu 17 52 - - HYPH cord-183197-dxmto1tu 17 53 CoV-2 CoV-2 NNP cord-183197-dxmto1tu 17 54 . . . cord-183197-dxmto1tu 18 1 The the DT cord-183197-dxmto1tu 18 2 extreme extreme JJ cord-183197-dxmto1tu 18 3 urgency urgency NN cord-183197-dxmto1tu 18 4 for for IN cord-183197-dxmto1tu 18 5 therapeutics therapeutic NNS cord-183197-dxmto1tu 18 6 against against IN cord-183197-dxmto1tu 18 7 the the DT cord-183197-dxmto1tu 18 8 acute acute JJ cord-183197-dxmto1tu 18 9 respiratory respiratory JJ cord-183197-dxmto1tu 18 10 syndrome syndrome NN cord-183197-dxmto1tu 18 11 coronavirus coronavirus NN cord-183197-dxmto1tu 18 12 2 2 CD cord-183197-dxmto1tu 19 1 ( ( -LRB- cord-183197-dxmto1tu 19 2 SARS SARS NNP cord-183197-dxmto1tu 19 3 - - HYPH cord-183197-dxmto1tu 19 4 CoV-2 CoV-2 NNP cord-183197-dxmto1tu 19 5 ) ) -RRB- cord-183197-dxmto1tu 19 6 drives drive VBZ cord-183197-dxmto1tu 19 7 the the DT cord-183197-dxmto1tu 19 8 review review NN cord-183197-dxmto1tu 19 9 of of IN cord-183197-dxmto1tu 19 10 existing exist VBG cord-183197-dxmto1tu 19 11 drugs drug NNS cord-183197-dxmto1tu 19 12 for for IN cord-183197-dxmto1tu 19 13 their -PRON- PRP$ cord-183197-dxmto1tu 19 14 ability ability NN cord-183197-dxmto1tu 19 15 to to TO cord-183197-dxmto1tu 19 16 inhibit inhibit VB cord-183197-dxmto1tu 19 17 the the DT cord-183197-dxmto1tu 19 18 function function NN cord-183197-dxmto1tu 19 19 of of IN cord-183197-dxmto1tu 19 20 this this DT cord-183197-dxmto1tu 19 21 virus virus NN cord-183197-dxmto1tu 19 22 1;2 1;2 CD cord-183197-dxmto1tu 19 23 . . . cord-183197-dxmto1tu 20 1 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 20 2 has have VBZ cord-183197-dxmto1tu 20 3 been be VBN cord-183197-dxmto1tu 20 4 proposed propose VBN cord-183197-dxmto1tu 20 5 as as IN cord-183197-dxmto1tu 20 6 a a DT cord-183197-dxmto1tu 20 7 strong strong JJ cord-183197-dxmto1tu 20 8 candidate candidate NN cord-183197-dxmto1tu 20 9 against against IN cord-183197-dxmto1tu 20 10 SARS SARS NNP cord-183197-dxmto1tu 20 11 - - HYPH cord-183197-dxmto1tu 20 12 CoV-2 CoV-2 NNP cord-183197-dxmto1tu 20 13 3 3 CD cord-183197-dxmto1tu 20 14 due due JJ cord-183197-dxmto1tu 20 15 to to IN cord-183197-dxmto1tu 20 16 its -PRON- PRP$ cord-183197-dxmto1tu 20 17 lipophilic lipophilic JJ cord-183197-dxmto1tu 20 18 nature nature NN cord-183197-dxmto1tu 20 19 , , , cord-183197-dxmto1tu 20 20 anti anti JJ cord-183197-dxmto1tu 20 21 - - JJ cord-183197-dxmto1tu 20 22 inflammatory inflammatory JJ cord-183197-dxmto1tu 20 23 response response NN cord-183197-dxmto1tu 20 24 , , , cord-183197-dxmto1tu 20 25 as as RB cord-183197-dxmto1tu 20 26 well well RB cord-183197-dxmto1tu 20 27 as as IN cord-183197-dxmto1tu 20 28 its -PRON- PRP$ cord-183197-dxmto1tu 20 29 ability ability NN cord-183197-dxmto1tu 20 30 to to TO cord-183197-dxmto1tu 20 31 chelate chelate VB cord-183197-dxmto1tu 20 32 zinc zinc NN cord-183197-dxmto1tu 20 33 species specie NNS cord-183197-dxmto1tu 20 34 on on IN cord-183197-dxmto1tu 20 35 matrix matrix NN cord-183197-dxmto1tu 20 36 metalloproteinases metalloproteinase NNS cord-183197-dxmto1tu 20 37 ( ( -LRB- cord-183197-dxmto1tu 20 38 MMPs MMPs NNP cord-183197-dxmto1tu 20 39 ) ) -RRB- cord-183197-dxmto1tu 20 40 . . . cord-183197-dxmto1tu 21 1 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 21 2 class class NN cord-183197-dxmto1tu 21 3 antibiotics antibiotic NNS cord-183197-dxmto1tu 21 4 have have VBP cord-183197-dxmto1tu 21 5 also also RB cord-183197-dxmto1tu 21 6 been be VBN cord-183197-dxmto1tu 21 7 shown show VBN cord-183197-dxmto1tu 21 8 to to TO cord-183197-dxmto1tu 21 9 be be VB cord-183197-dxmto1tu 21 10 effective effective JJ cord-183197-dxmto1tu 21 11 in in IN cord-183197-dxmto1tu 21 12 reducing reduce VBG cord-183197-dxmto1tu 21 13 the the DT cord-183197-dxmto1tu 21 14 duration duration NN cord-183197-dxmto1tu 21 15 of of IN cord-183197-dxmto1tu 21 16 ventilatory ventilatory JJ cord-183197-dxmto1tu 21 17 support support NN cord-183197-dxmto1tu 21 18 and and CC cord-183197-dxmto1tu 21 19 ICU ICU NNP cord-183197-dxmto1tu 21 20 stay stay VBP cord-183197-dxmto1tu 21 21 from from IN cord-183197-dxmto1tu 21 22 acute acute JJ cord-183197-dxmto1tu 21 23 respiratory respiratory JJ cord-183197-dxmto1tu 21 24 distress distress NN cord-183197-dxmto1tu 21 25 syndrome syndrome NN cord-183197-dxmto1tu 21 26 5 5 CD cord-183197-dxmto1tu 21 27 , , , cord-183197-dxmto1tu 21 28 and and CC cord-183197-dxmto1tu 21 29 Doxycycline Doxycycline NNP cord-183197-dxmto1tu 21 30 has have VBZ cord-183197-dxmto1tu 21 31 been be VBN cord-183197-dxmto1tu 21 32 suggested suggest VBN cord-183197-dxmto1tu 21 33 to to TO cord-183197-dxmto1tu 21 34 be be VB cord-183197-dxmto1tu 21 35 an an DT cord-183197-dxmto1tu 21 36 important important JJ cord-183197-dxmto1tu 21 37 component component NN cord-183197-dxmto1tu 21 38 in in IN cord-183197-dxmto1tu 21 39 combination combination NN cord-183197-dxmto1tu 21 40 therapy therapy NN cord-183197-dxmto1tu 21 41 for for IN cord-183197-dxmto1tu 21 42 its -PRON- PRP$ cord-183197-dxmto1tu 21 43 anti anti JJ cord-183197-dxmto1tu 21 44 - - JJ cord-183197-dxmto1tu 21 45 viral viral JJ cord-183197-dxmto1tu 21 46 properties property NNS cord-183197-dxmto1tu 21 47 6 6 CD cord-183197-dxmto1tu 21 48 . . . cord-183197-dxmto1tu 22 1 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 22 2 as as RB cord-183197-dxmto1tu 22 3 well well RB cord-183197-dxmto1tu 22 4 as as IN cord-183197-dxmto1tu 22 5 a a DT cord-183197-dxmto1tu 22 6 broad broad JJ cord-183197-dxmto1tu 22 7 band band NN cord-183197-dxmto1tu 22 8 of of IN cord-183197-dxmto1tu 22 9 related related JJ cord-183197-dxmto1tu 22 10 antibiotics antibiotic NNS cord-183197-dxmto1tu 22 11 have have VBP cord-183197-dxmto1tu 22 12 been be VBN cord-183197-dxmto1tu 22 13 approved approve VBN cord-183197-dxmto1tu 22 14 by by IN cord-183197-dxmto1tu 22 15 the the DT cord-183197-dxmto1tu 22 16 FDA FDA NNP cord-183197-dxmto1tu 22 17 4;7 4;7 CD cord-183197-dxmto1tu 22 18 . . . cord-183197-dxmto1tu 23 1 In in IN cord-183197-dxmto1tu 23 2 this this DT cord-183197-dxmto1tu 23 3 work work NN cord-183197-dxmto1tu 23 4 , , , cord-183197-dxmto1tu 23 5 we -PRON- PRP cord-183197-dxmto1tu 23 6 quantify quantify VBP cord-183197-dxmto1tu 23 7 the the DT cord-183197-dxmto1tu 23 8 performance performance NN cord-183197-dxmto1tu 23 9 of of IN cord-183197-dxmto1tu 23 10 1 1 CD cord-183197-dxmto1tu 23 11 To to TO cord-183197-dxmto1tu 23 12 whom whom WP cord-183197-dxmto1tu 23 13 correspondence correspondence NN cord-183197-dxmto1tu 23 14 may may MD cord-183197-dxmto1tu 23 15 be be VB cord-183197-dxmto1tu 23 16 addressed address VBN cord-183197-dxmto1tu 23 17 . . . cord-183197-dxmto1tu 24 1 Email email NN cord-183197-dxmto1tu 24 2 : : : cord-183197-dxmto1tu 24 3 tomzhao@u.northwestern.edu tomzhao@u.northwestern.edu ADD cord-183197-dxmto1tu 24 4 ; ; : cord-183197-dxmto1tu 25 1 n-patankar@northwestern.edu n-patankar@northwestern.edu NNP cord-183197-dxmto1tu 25 2 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 25 3 in in IN cord-183197-dxmto1tu 25 4 inhibiting inhibit VBG cord-183197-dxmto1tu 25 5 the the DT cord-183197-dxmto1tu 25 6 binding binding NN cord-183197-dxmto1tu 25 7 of of IN cord-183197-dxmto1tu 25 8 the the DT cord-183197-dxmto1tu 25 9 SARS SARS NNP cord-183197-dxmto1tu 25 10 - - HYPH cord-183197-dxmto1tu 25 11 CoV CoV NNP cord-183197-dxmto1tu 25 12 2 2 CD cord-183197-dxmto1tu 25 13 spike spike NN cord-183197-dxmto1tu 25 14 protein protein NN cord-183197-dxmto1tu 25 15 to to IN cord-183197-dxmto1tu 25 16 ACE2 ACE2 NNP cord-183197-dxmto1tu 25 17 . . . cord-183197-dxmto1tu 26 1 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 26 2 is be VBZ cord-183197-dxmto1tu 26 3 found find VBN cord-183197-dxmto1tu 26 4 to to TO cord-183197-dxmto1tu 26 5 bind bind VB cord-183197-dxmto1tu 26 6 more more RBR cord-183197-dxmto1tu 26 7 favorably favorably RB cord-183197-dxmto1tu 26 8 to to IN cord-183197-dxmto1tu 26 9 the the DT cord-183197-dxmto1tu 26 10 receptor receptor NN cord-183197-dxmto1tu 26 11 binding bind VBG cord-183197-dxmto1tu 26 12 domain domain NN cord-183197-dxmto1tu 26 13 ( ( -LRB- cord-183197-dxmto1tu 26 14 RBD RBD NNP cord-183197-dxmto1tu 26 15 ) ) -RRB- cord-183197-dxmto1tu 26 16 of of IN cord-183197-dxmto1tu 26 17 the the DT cord-183197-dxmto1tu 26 18 spike spike NN cord-183197-dxmto1tu 26 19 protein protein NN cord-183197-dxmto1tu 26 20 compared compare VBN cord-183197-dxmto1tu 26 21 to to IN cord-183197-dxmto1tu 26 22 Doxycycline Doxycycline NNP cord-183197-dxmto1tu 26 23 or or CC cord-183197-dxmto1tu 26 24 Chloroquine Chloroquine NNP cord-183197-dxmto1tu 26 25 , , , cord-183197-dxmto1tu 26 26 which which WDT cord-183197-dxmto1tu 26 27 was be VBD cord-183197-dxmto1tu 26 28 included include VBN cord-183197-dxmto1tu 26 29 in in IN cord-183197-dxmto1tu 26 30 this this DT cord-183197-dxmto1tu 26 31 study study NN cord-183197-dxmto1tu 26 32 as as IN cord-183197-dxmto1tu 26 33 a a DT cord-183197-dxmto1tu 26 34 baseline baseline NN cord-183197-dxmto1tu 26 35 . . . cord-183197-dxmto1tu 27 1 The the DT cord-183197-dxmto1tu 27 2 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 27 3 - - HYPH cord-183197-dxmto1tu 27 4 RBD RBD NNP cord-183197-dxmto1tu 27 5 complex complex NN cord-183197-dxmto1tu 27 6 also also RB cord-183197-dxmto1tu 27 7 displays display VBZ cord-183197-dxmto1tu 27 8 lower lower RBR cord-183197-dxmto1tu 27 9 binding bind VBG cord-183197-dxmto1tu 27 10 efficiency efficiency NN cord-183197-dxmto1tu 27 11 to to IN cord-183197-dxmto1tu 27 12 the the DT cord-183197-dxmto1tu 27 13 human human JJ cord-183197-dxmto1tu 27 14 cell cell NN cord-183197-dxmto1tu 27 15 receptor receptor NN cord-183197-dxmto1tu 27 16 ACE2 ACE2 NNP cord-183197-dxmto1tu 27 17 . . . cord-183197-dxmto1tu 28 1 The the DT cord-183197-dxmto1tu 28 2 SARS SARS NNP cord-183197-dxmto1tu 28 3 - - HYPH cord-183197-dxmto1tu 28 4 CoV CoV NNP cord-183197-dxmto1tu 28 5 2 2 CD cord-183197-dxmto1tu 28 6 RBD RBD NNP cord-183197-dxmto1tu 28 7 , , , cord-183197-dxmto1tu 28 8 ACE2 ACE2 NNP cord-183197-dxmto1tu 28 9 , , , cord-183197-dxmto1tu 28 10 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 28 11 , , , cord-183197-dxmto1tu 28 12 and and CC cord-183197-dxmto1tu 28 13 Chloroquine chloroquine JJ cord-183197-dxmto1tu 28 14 molecular molecular JJ cord-183197-dxmto1tu 28 15 structures structure NNS cord-183197-dxmto1tu 28 16 were be VBD cord-183197-dxmto1tu 28 17 obtained obtain VBN cord-183197-dxmto1tu 28 18 from from IN cord-183197-dxmto1tu 28 19 RCSB RCSB NNP cord-183197-dxmto1tu 28 20 PDB PDB NNP cord-183197-dxmto1tu 28 21 ( ( -LRB- cord-183197-dxmto1tu 28 22 6M0J 6m0j CD cord-183197-dxmto1tu 28 23 , , , cord-183197-dxmto1tu 28 24 2UXO 2uxo CD cord-183197-dxmto1tu 28 25 , , , cord-183197-dxmto1tu 28 26 4V2O 4v2o CD cord-183197-dxmto1tu 28 27 , , , cord-183197-dxmto1tu 28 28 2XRL 2xrl CD cord-183197-dxmto1tu 28 29 ) ) -RRB- cord-183197-dxmto1tu 28 30 14;15;16;17 14;15;16;17 CD cord-183197-dxmto1tu 28 31 . . . cord-183197-dxmto1tu 29 1 Missing miss VBG cord-183197-dxmto1tu 29 2 hydrogen hydrogen NN cord-183197-dxmto1tu 29 3 atoms atom NNS cord-183197-dxmto1tu 29 4 were be VBD cord-183197-dxmto1tu 29 5 appended append VBN cord-183197-dxmto1tu 29 6 , , , cord-183197-dxmto1tu 29 7 after after IN cord-183197-dxmto1tu 29 8 which which WDT cord-183197-dxmto1tu 29 9 structural structural JJ cord-183197-dxmto1tu 29 10 preparation preparation NN cord-183197-dxmto1tu 29 11 and and CC cord-183197-dxmto1tu 29 12 molecular molecular JJ cord-183197-dxmto1tu 29 13 docking docking NN cord-183197-dxmto1tu 29 14 with with IN cord-183197-dxmto1tu 29 15 full full JJ cord-183197-dxmto1tu 29 16 ligand ligand NN cord-183197-dxmto1tu 29 17 and and CC cord-183197-dxmto1tu 29 18 protein protein NN cord-183197-dxmto1tu 29 19 backbone backbone NN cord-183197-dxmto1tu 29 20 flexibility flexibility NN cord-183197-dxmto1tu 29 21 were be VBD cord-183197-dxmto1tu 29 22 carried carry VBN cord-183197-dxmto1tu 29 23 out out RP cord-183197-dxmto1tu 29 24 using use VBG cord-183197-dxmto1tu 29 25 the the DT cord-183197-dxmto1tu 29 26 Rosetta Rosetta NNP cord-183197-dxmto1tu 29 27 suite suite NN cord-183197-dxmto1tu 29 28 18;19;20 18;19;20 CD cord-183197-dxmto1tu 29 29 . . . cord-183197-dxmto1tu 30 1 The the DT cord-183197-dxmto1tu 30 2 resulting result VBG cord-183197-dxmto1tu 30 3 complexes complex NNS cord-183197-dxmto1tu 30 4 were be VBD cord-183197-dxmto1tu 30 5 inspected inspect VBN cord-183197-dxmto1tu 30 6 manually manually RB cord-183197-dxmto1tu 30 7 , , , cord-183197-dxmto1tu 30 8 after after IN cord-183197-dxmto1tu 30 9 which which WDT cord-183197-dxmto1tu 30 10 the the DT cord-183197-dxmto1tu 30 11 binding bind VBG cord-183197-dxmto1tu 30 12 affinities affinity NNS cord-183197-dxmto1tu 30 13 of of IN cord-183197-dxmto1tu 30 14 the the DT cord-183197-dxmto1tu 30 15 best well RBS cord-183197-dxmto1tu 30 16 - - HYPH cord-183197-dxmto1tu 30 17 scoring score VBG cord-183197-dxmto1tu 30 18 complexes complex NNS cord-183197-dxmto1tu 30 19 were be VBD cord-183197-dxmto1tu 30 20 gauged gauge VBN cord-183197-dxmto1tu 30 21 us -PRON- PRP cord-183197-dxmto1tu 30 22 - - HYPH cord-183197-dxmto1tu 30 23 ing ing NNP cord-183197-dxmto1tu 30 24 MM MM NNP cord-183197-dxmto1tu 30 25 / / SYM cord-183197-dxmto1tu 30 26 PBSA PBSA NNP cord-183197-dxmto1tu 30 27 calculations calculation NNS cord-183197-dxmto1tu 30 28 after after IN cord-183197-dxmto1tu 30 29 100 100 CD cord-183197-dxmto1tu 30 30 ns ns IN cord-183197-dxmto1tu 30 31 equilibrium equilibrium NN cord-183197-dxmto1tu 30 32 molecular molecular JJ cord-183197-dxmto1tu 30 33 dynamics dynamic NNS cord-183197-dxmto1tu 30 34 simulations simulation NNS cord-183197-dxmto1tu 30 35 21;22;23 21;22;23 CD cord-183197-dxmto1tu 30 36 . . . cord-183197-dxmto1tu 31 1 The the DT cord-183197-dxmto1tu 31 2 potentials potential NNS cord-183197-dxmto1tu 31 3 of of IN cord-183197-dxmto1tu 31 4 mean mean JJ cord-183197-dxmto1tu 31 5 force force NNP cord-183197-dxmto1tu 31 6 ( ( -LRB- cord-183197-dxmto1tu 31 7 PMF PMF NNP cord-183197-dxmto1tu 31 8 ) ) -RRB- cord-183197-dxmto1tu 31 9 24 24 CD cord-183197-dxmto1tu 31 10 along along IN cord-183197-dxmto1tu 31 11 the the DT cord-183197-dxmto1tu 31 12 dissociation dissociation NN cord-183197-dxmto1tu 31 13 pathway pathway NN cord-183197-dxmto1tu 31 14 of of IN cord-183197-dxmto1tu 31 15 these these DT cord-183197-dxmto1tu 31 16 RBD RBD NNP cord-183197-dxmto1tu 31 17 complexes complex NNS cord-183197-dxmto1tu 31 18 from from IN cord-183197-dxmto1tu 31 19 ACE2 ACE2 NNP cord-183197-dxmto1tu 31 20 were be VBD cord-183197-dxmto1tu 31 21 found find VBN cord-183197-dxmto1tu 31 22 in in IN cord-183197-dxmto1tu 31 23 LAMMPS LAMMPS NNP cord-183197-dxmto1tu 31 24 25 25 CD cord-183197-dxmto1tu 31 25 using use VBG cord-183197-dxmto1tu 31 26 steered steer VBN cord-183197-dxmto1tu 31 27 molecular molecular JJ cord-183197-dxmto1tu 31 28 dynamics dynamic NNS cord-183197-dxmto1tu 31 29 after after IN cord-183197-dxmto1tu 31 30 parameterization parameterization NN cord-183197-dxmto1tu 31 31 with with IN cord-183197-dxmto1tu 31 32 CHARMM CHARMM NNP cord-183197-dxmto1tu 31 33 26 26 CD cord-183197-dxmto1tu 31 34 . . . cord-183197-dxmto1tu 32 1 Jarzynski Jarzynski NNP cord-183197-dxmto1tu 32 2 's 's POS cord-183197-dxmto1tu 32 3 equality equality NN cord-183197-dxmto1tu 32 4 was be VBD cord-183197-dxmto1tu 32 5 employed employ VBN cord-183197-dxmto1tu 32 6 to to TO cord-183197-dxmto1tu 32 7 calculate calculate VB cord-183197-dxmto1tu 32 8 the the DT cord-183197-dxmto1tu 32 9 free free JJ cord-183197-dxmto1tu 32 10 energy energy NN cord-183197-dxmto1tu 32 11 profile profile NN cord-183197-dxmto1tu 32 12 for for IN cord-183197-dxmto1tu 32 13 each each DT cord-183197-dxmto1tu 32 14 RBD RBD NNP cord-183197-dxmto1tu 32 15 complex complex NN cord-183197-dxmto1tu 32 16 from from IN cord-183197-dxmto1tu 32 17 10 10 CD cord-183197-dxmto1tu 32 18 statistically statistically RB cord-183197-dxmto1tu 32 19 independent independent JJ cord-183197-dxmto1tu 32 20 trajectories trajectory NNS cord-183197-dxmto1tu 32 21 27 27 CD cord-183197-dxmto1tu 32 22 . . . cord-183197-dxmto1tu 33 1 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 33 2 exhibits exhibit VBZ cord-183197-dxmto1tu 33 3 higher high JJR cord-183197-dxmto1tu 33 4 binding bind VBG cord-183197-dxmto1tu 33 5 affinity affinity NN cord-183197-dxmto1tu 33 6 to to IN cord-183197-dxmto1tu 33 7 the the DT cord-183197-dxmto1tu 33 8 RBD RBD NNP cord-183197-dxmto1tu 33 9 in in IN cord-183197-dxmto1tu 33 10 both both CC cord-183197-dxmto1tu 33 11 blind blind JJ cord-183197-dxmto1tu 33 12 and and CC cord-183197-dxmto1tu 33 13 site site NN cord-183197-dxmto1tu 33 14 - - HYPH cord-183197-dxmto1tu 33 15 specific specific JJ cord-183197-dxmto1tu 33 16 docking docking NN cord-183197-dxmto1tu 33 17 ( ( -LRB- cord-183197-dxmto1tu 33 18 -9.40 -9.40 CD cord-183197-dxmto1tu 33 19 kcal kcal NNP cord-183197-dxmto1tu 33 20 / / SYM cord-183197-dxmto1tu 33 21 mol mol NN cord-183197-dxmto1tu 33 22 ) ) -RRB- cord-183197-dxmto1tu 33 23 compared compare VBN cord-183197-dxmto1tu 33 24 to to IN cord-183197-dxmto1tu 33 25 Doxycycline Doxycycline NNP cord-183197-dxmto1tu 33 26 ( ( -LRB- cord-183197-dxmto1tu 33 27 -8.08 -8.08 CD cord-183197-dxmto1tu 33 28 kcal kcal NNP cord-183197-dxmto1tu 33 29 / / SYM cord-183197-dxmto1tu 33 30 mol mol NN cord-183197-dxmto1tu 33 31 ) ) -RRB- cord-183197-dxmto1tu 33 32 or or CC cord-183197-dxmto1tu 33 33 Chloroquine Chloroquine NNP cord-183197-dxmto1tu 33 34 ( ( -LRB- cord-183197-dxmto1tu 33 35 -6.63 -6.63 CD cord-183197-dxmto1tu 33 36 vs vs IN cord-183197-dxmto1tu 33 37 6.31 6.31 CD cord-183197-dxmto1tu 33 38 kcal kcal NNP cord-183197-dxmto1tu 33 39 / / SYM cord-183197-dxmto1tu 33 40 mol mol NN cord-183197-dxmto1tu 33 41 ) ) -RRB- cord-183197-dxmto1tu 33 42 as as IN cord-183197-dxmto1tu 33 43 delineated delineate VBN cord-183197-dxmto1tu 33 44 in in IN cord-183197-dxmto1tu 33 45 Table Table NNP cord-183197-dxmto1tu 33 46 1 1 CD cord-183197-dxmto1tu 33 47 . . . cord-183197-dxmto1tu 34 1 The the DT cord-183197-dxmto1tu 34 2 amino amino NN cord-183197-dxmto1tu 34 3 acid acid NN cord-183197-dxmto1tu 34 4 residues residue NNS cord-183197-dxmto1tu 34 5 of of IN cord-183197-dxmto1tu 34 6 the the DT cord-183197-dxmto1tu 34 7 RBD RBD NNP cord-183197-dxmto1tu 34 8 involved involve VBN cord-183197-dxmto1tu 34 9 in in IN cord-183197-dxmto1tu 34 10 hydrogen hydrogen NN cord-183197-dxmto1tu 34 11 bonding bonding NN cord-183197-dxmto1tu 34 12 with with IN cord-183197-dxmto1tu 34 13 the the DT cord-183197-dxmto1tu 34 14 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 34 15 molecule molecule NN cord-183197-dxmto1tu 34 16 are be VBP cord-183197-dxmto1tu 34 17 Tyr Tyr NNP cord-183197-dxmto1tu 34 18 449 449 CD cord-183197-dxmto1tu 34 19 , , , cord-183197-dxmto1tu 34 20 Asn Asn NNP cord-183197-dxmto1tu 34 21 501 501 CD cord-183197-dxmto1tu 34 22 , , , cord-183197-dxmto1tu 34 23 Gly Gly NNP cord-183197-dxmto1tu 34 24 496 496 CD cord-183197-dxmto1tu 34 25 , , , cord-183197-dxmto1tu 34 26 and and CC cord-183197-dxmto1tu 34 27 Tyr Tyr NNP cord-183197-dxmto1tu 34 28 505 505 CD cord-183197-dxmto1tu 35 1 ( ( -LRB- cord-183197-dxmto1tu 35 2 Fig Fig NNP cord-183197-dxmto1tu 35 3 . . NNP cord-183197-dxmto1tu 35 4 1 1 CD cord-183197-dxmto1tu 35 5 ) ) -RRB- cord-183197-dxmto1tu 35 6 , , , cord-183197-dxmto1tu 35 7 which which WDT cord-183197-dxmto1tu 35 8 have have VBP cord-183197-dxmto1tu 35 9 been be VBN cord-183197-dxmto1tu 35 10 shown show VBN cord-183197-dxmto1tu 35 11 to to TO cord-183197-dxmto1tu 35 12 be be VB cord-183197-dxmto1tu 35 13 crucial crucial JJ cord-183197-dxmto1tu 35 14 for for IN cord-183197-dxmto1tu 35 15 the the DT cord-183197-dxmto1tu 35 16 SARS SARS NNP cord-183197-dxmto1tu 35 17 - - HYPH cord-183197-dxmto1tu 35 18 CoV CoV NNP cord-183197-dxmto1tu 35 19 2 2 CD cord-183197-dxmto1tu 35 20 RBD RBD NNP cord-183197-dxmto1tu 35 21 in in IN cord-183197-dxmto1tu 35 22 binding bind VBG cord-183197-dxmto1tu 35 23 to to IN cord-183197-dxmto1tu 35 24 ACE2 ACE2 NNP cord-183197-dxmto1tu 35 25 for for IN cord-183197-dxmto1tu 35 26 cellular cellular JJ cord-183197-dxmto1tu 35 27 access access NN cord-183197-dxmto1tu 35 28 8 8 CD cord-183197-dxmto1tu 35 29 . . . cord-183197-dxmto1tu 36 1 These these DT cord-183197-dxmto1tu 36 2 four four CD cord-183197-dxmto1tu 36 3 residues residue NNS cord-183197-dxmto1tu 36 4 comprise comprise VBP cord-183197-dxmto1tu 36 5 major major JJ cord-183197-dxmto1tu 36 6 hot hot JJ cord-183197-dxmto1tu 36 7 spots spot NNS cord-183197-dxmto1tu 36 8 that that WDT cord-183197-dxmto1tu 36 9 form form VBP cord-183197-dxmto1tu 36 10 persistent persistent JJ cord-183197-dxmto1tu 36 11 hydrogen hydrogen NN cord-183197-dxmto1tu 36 12 bonds bond NNS cord-183197-dxmto1tu 36 13 with with IN cord-183197-dxmto1tu 36 14 ACE2 ACE2 NNP cord-183197-dxmto1tu 36 15 . . . cord-183197-dxmto1tu 37 1 Meanwhile meanwhile RB cord-183197-dxmto1tu 37 2 , , , cord-183197-dxmto1tu 37 3 the the DT cord-183197-dxmto1tu 37 4 amino amino NN cord-183197-dxmto1tu 37 5 acids acid NNS cord-183197-dxmto1tu 37 6 of of IN cord-183197-dxmto1tu 37 7 RBD RBD NNP cord-183197-dxmto1tu 37 8 that that WDT cord-183197-dxmto1tu 37 9 interact interact VBP cord-183197-dxmto1tu 37 10 with with IN cord-183197-dxmto1tu 37 11 Chloroquine Chloroquine NNP cord-183197-dxmto1tu 37 12 in in IN cord-183197-dxmto1tu 37 13 the the DT cord-183197-dxmto1tu 37 14 site site NN cord-183197-dxmto1tu 37 15 - - HYPH cord-183197-dxmto1tu 37 16 specific specific JJ cord-183197-dxmto1tu 37 17 configuration configuration NN cord-183197-dxmto1tu 37 18 are be VBP cord-183197-dxmto1tu 37 19 Lys Lys NNP cord-183197-dxmto1tu 37 20 356 356 CD cord-183197-dxmto1tu 37 21 , , , cord-183197-dxmto1tu 37 22 Arg Arg NNP cord-183197-dxmto1tu 37 23 454 454 CD cord-183197-dxmto1tu 37 24 , , , cord-183197-dxmto1tu 37 25 Arg Arg NNP cord-183197-dxmto1tu 37 26 466 466 CD cord-183197-dxmto1tu 37 27 and and CC cord-183197-dxmto1tu 37 28 Arg Arg NNP cord-183197-dxmto1tu 37 29 355 355 CD cord-183197-dxmto1tu 37 30 , , , cord-183197-dxmto1tu 37 31 of of IN cord-183197-dxmto1tu 37 32 which which WDT cord-183197-dxmto1tu 37 33 none none NN cord-183197-dxmto1tu 37 34 are be VBP cord-183197-dxmto1tu 37 35 involved involve VBN cord-183197-dxmto1tu 37 36 in in IN cord-183197-dxmto1tu 37 37 extended extended JJ cord-183197-dxmto1tu 37 38 hydrogen hydrogen NN cord-183197-dxmto1tu 37 39 bonding bonding NN cord-183197-dxmto1tu 37 40 with with IN cord-183197-dxmto1tu 37 41 ACE2 ACE2 NNP cord-183197-dxmto1tu 37 42 . . . cord-183197-dxmto1tu 38 1 Tetracyline Tetracyline NNP cord-183197-dxmto1tu 38 2 appears appear VBZ cord-183197-dxmto1tu 38 3 to to TO cord-183197-dxmto1tu 38 4 bind bind VB cord-183197-dxmto1tu 38 5 preferably preferably RB cord-183197-dxmto1tu 38 6 to to TO cord-183197-dxmto1tu 38 7 polar polar JJ cord-183197-dxmto1tu 38 8 or or CC cord-183197-dxmto1tu 38 9 slightly slightly RB cord-183197-dxmto1tu 38 10 lipophilic lipophilic JJ cord-183197-dxmto1tu 38 11 RBD rbd NN cord-183197-dxmto1tu 38 12 residues residue NNS cord-183197-dxmto1tu 38 13 , , , cord-183197-dxmto1tu 38 14 which which WDT cord-183197-dxmto1tu 38 15 comprise comprise VBP cord-183197-dxmto1tu 38 16 the the DT cord-183197-dxmto1tu 38 17 majority majority NN cord-183197-dxmto1tu 38 18 of of IN cord-183197-dxmto1tu 38 19 amino amino JJ cord-183197-dxmto1tu 38 20 acids acid NNS cord-183197-dxmto1tu 38 21 that that WDT cord-183197-dxmto1tu 38 22 form form VBP cord-183197-dxmto1tu 38 23 persistent persistent JJ cord-183197-dxmto1tu 38 24 hydrogen hydrogen NN cord-183197-dxmto1tu 38 25 bonds bond NNS cord-183197-dxmto1tu 38 26 with with IN cord-183197-dxmto1tu 38 27 ACE2 ACE2 NNP cord-183197-dxmto1tu 38 28 8;9 8;9 CD cord-183197-dxmto1tu 38 29 . . . cord-183197-dxmto1tu 39 1 Other other JJ cord-183197-dxmto1tu 39 2 tetracycline tetracycline NN cord-183197-dxmto1tu 39 3 derivatives derivative NNS cord-183197-dxmto1tu 39 4 as as IN cord-183197-dxmto1tu 39 5 Doxycycline Doxycycline NNP cord-183197-dxmto1tu 39 6 or or CC cord-183197-dxmto1tu 39 7 Minocycline Minocycline NNP cord-183197-dxmto1tu 39 8 are be VBP cord-183197-dxmto1tu 39 9 known know VBN cord-183197-dxmto1tu 39 10 to to TO cord-183197-dxmto1tu 39 11 be be VB cord-183197-dxmto1tu 39 12 more more RBR cord-183197-dxmto1tu 39 13 lipophilic lipophilic JJ cord-183197-dxmto1tu 39 14 3;4;9 3;4;9 NN cord-183197-dxmto1tu 39 15 and and CC cord-183197-dxmto1tu 39 16 may may MD cord-183197-dxmto1tu 39 17 therefore therefore RB cord-183197-dxmto1tu 39 18 prefer prefer VB cord-183197-dxmto1tu 39 19 nonpolar nonpolar JJ cord-183197-dxmto1tu 39 20 residues residue NNS cord-183197-dxmto1tu 39 21 10 10 CD cord-183197-dxmto1tu 39 22 that that WDT cord-183197-dxmto1tu 39 23 are be VBP cord-183197-dxmto1tu 39 24 often often RB cord-183197-dxmto1tu 39 25 buried bury VBN cord-183197-dxmto1tu 39 26 beneath beneath IN cord-183197-dxmto1tu 39 27 the the DT cord-183197-dxmto1tu 39 28 solvent solvent NN cord-183197-dxmto1tu 39 29 accessible accessible JJ cord-183197-dxmto1tu 39 30 surface surface NN cord-183197-dxmto1tu 39 31 area area NN cord-183197-dxmto1tu 39 32 of of IN cord-183197-dxmto1tu 39 33 the the DT cord-183197-dxmto1tu 39 34 spike spike NN cord-183197-dxmto1tu 39 35 protein protein NN cord-183197-dxmto1tu 39 36 . . . cord-183197-dxmto1tu 40 1 Indeed indeed RB cord-183197-dxmto1tu 40 2 , , , cord-183197-dxmto1tu 40 3 the the DT cord-183197-dxmto1tu 40 4 RBD RBD NNP cord-183197-dxmto1tu 40 5 residues residue NNS cord-183197-dxmto1tu 40 6 that that WDT cord-183197-dxmto1tu 40 7 have have VBP cord-183197-dxmto1tu 40 8 highest high JJS cord-183197-dxmto1tu 40 9 binding bind VBG cord-183197-dxmto1tu 40 10 affinity affinity NN cord-183197-dxmto1tu 40 11 to to IN cord-183197-dxmto1tu 40 12 Doxycycline Doxycycline NNP cord-183197-dxmto1tu 40 13 are be VBP cord-183197-dxmto1tu 40 14 Tyr Tyr NNP cord-183197-dxmto1tu 40 15 449 449 CD cord-183197-dxmto1tu 40 16 , , , cord-183197-dxmto1tu 40 17 Gly Gly NNP cord-183197-dxmto1tu 40 18 447 447 CD cord-183197-dxmto1tu 40 19 , , , cord-183197-dxmto1tu 40 20 Val Val NNP cord-183197-dxmto1tu 40 21 445 445 CD cord-183197-dxmto1tu 40 22 , , , cord-183197-dxmto1tu 40 23 Gly Gly NNP cord-183197-dxmto1tu 40 24 496 496 CD cord-183197-dxmto1tu 40 25 , , , cord-183197-dxmto1tu 40 26 of of IN cord-183197-dxmto1tu 40 27 which which WDT cord-183197-dxmto1tu 40 28 only only RB cord-183197-dxmto1tu 40 29 two two CD cord-183197-dxmto1tu 40 30 overlap overlap VBP cord-183197-dxmto1tu 40 31 with with IN cord-183197-dxmto1tu 40 32 RBD rbd NN cord-183197-dxmto1tu 40 33 amino amino NN cord-183197-dxmto1tu 40 34 acids acid NNS cord-183197-dxmto1tu 40 35 that that WDT cord-183197-dxmto1tu 40 36 engage engage VBP cord-183197-dxmto1tu 40 37 in in IN cord-183197-dxmto1tu 40 38 extended extended JJ cord-183197-dxmto1tu 40 39 hydrogen hydrogen NN cord-183197-dxmto1tu 40 40 bonding bonding NN cord-183197-dxmto1tu 40 41 with with IN cord-183197-dxmto1tu 40 42 ACE2 ACE2 NNP cord-183197-dxmto1tu 40 43 . . . cord-183197-dxmto1tu 41 1 On on IN cord-183197-dxmto1tu 41 2 the the DT cord-183197-dxmto1tu 41 3 other other JJ cord-183197-dxmto1tu 41 4 end end NN cord-183197-dxmto1tu 41 5 of of IN cord-183197-dxmto1tu 41 6 the the DT cord-183197-dxmto1tu 41 7 spectrum spectrum NN cord-183197-dxmto1tu 41 8 , , , cord-183197-dxmto1tu 41 9 Chloroquine Chloroquine NNP cord-183197-dxmto1tu 41 10 targets target VBZ cord-183197-dxmto1tu 41 11 clusters cluster NNS cord-183197-dxmto1tu 41 12 of of IN cord-183197-dxmto1tu 41 13 charged charge VBN cord-183197-dxmto1tu 41 14 residues residue NNS cord-183197-dxmto1tu 41 15 on on IN cord-183197-dxmto1tu 41 16 the the DT cord-183197-dxmto1tu 41 17 RBD RBD NNP cord-183197-dxmto1tu 41 18 that that WDT cord-183197-dxmto1tu 41 19 do do VBP cord-183197-dxmto1tu 41 20 not not RB cord-183197-dxmto1tu 41 21 actively actively RB cord-183197-dxmto1tu 41 22 participate participate VB cord-183197-dxmto1tu 41 23 in in IN cord-183197-dxmto1tu 41 24 hydrogen hydrogen NN cord-183197-dxmto1tu 41 25 bonding bonding NN cord-183197-dxmto1tu 41 26 with with IN cord-183197-dxmto1tu 41 27 the the DT cord-183197-dxmto1tu 41 28 cell cell NN cord-183197-dxmto1tu 41 29 receptor receptor NN cord-183197-dxmto1tu 41 30 ACE2 ACE2 NNP cord-183197-dxmto1tu 41 31 . . . cord-183197-dxmto1tu 42 1 The the DT cord-183197-dxmto1tu 42 2 binding bind VBG cord-183197-dxmto1tu 42 3 efficiency efficiency NN cord-183197-dxmto1tu 42 4 13 13 CD cord-183197-dxmto1tu 43 1 ( ( -LRB- cord-183197-dxmto1tu 43 2 magnitude magnitude NN cord-183197-dxmto1tu 43 3 of of IN cord-183197-dxmto1tu 43 4 binding bind VBG cord-183197-dxmto1tu 43 5 energy energy NN cord-183197-dxmto1tu 43 6 normalized normalize VBN cord-183197-dxmto1tu 43 7 by by IN cord-183197-dxmto1tu 43 8 contact contact NN cord-183197-dxmto1tu 43 9 interface interface NN cord-183197-dxmto1tu 43 10 area area NN cord-183197-dxmto1tu 43 11 ) ) -RRB- cord-183197-dxmto1tu 43 12 of of IN cord-183197-dxmto1tu 43 13 the the DT cord-183197-dxmto1tu 43 14 SARS SARS NNP cord-183197-dxmto1tu 43 15 - - HYPH cord-183197-dxmto1tu 43 16 CoV2 CoV2 NNP cord-183197-dxmto1tu 43 17 RBD RBD NNP cord-183197-dxmto1tu 43 18 - - HYPH cord-183197-dxmto1tu 43 19 ACE2 ACE2 NNP cord-183197-dxmto1tu 43 20 complex complex NN cord-183197-dxmto1tu 43 21 was be VBD cord-183197-dxmto1tu 43 22 found find VBN cord-183197-dxmto1tu 43 23 to to TO cord-183197-dxmto1tu 43 24 be be VB cord-183197-dxmto1tu 43 25 7.58 7.58 CD cord-183197-dxmto1tu 43 26 kcal/(mol·nm kcal/(mol·nm CD cord-183197-dxmto1tu 43 27 2 2 CD cord-183197-dxmto1tu 43 28 ) ) -RRB- cord-183197-dxmto1tu 43 29 . . . cord-183197-dxmto1tu 44 1 In in IN cord-183197-dxmto1tu 44 2 the the DT cord-183197-dxmto1tu 44 3 presence presence NN cord-183197-dxmto1tu 44 4 of of IN cord-183197-dxmto1tu 44 5 the the DT cord-183197-dxmto1tu 44 6 protein protein NN cord-183197-dxmto1tu 44 7 - - HYPH cord-183197-dxmto1tu 44 8 ligand ligand NN cord-183197-dxmto1tu 44 9 complex complex JJ cord-183197-dxmto1tu 44 10 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 44 11 - - HYPH cord-183197-dxmto1tu 44 12 RBD RBD NNP cord-183197-dxmto1tu 44 13 , , , cord-183197-dxmto1tu 44 14 the the DT cord-183197-dxmto1tu 44 15 binding bind VBG cord-183197-dxmto1tu 44 16 efficiency efficiency NN cord-183197-dxmto1tu 44 17 with with IN cord-183197-dxmto1tu 44 18 ACE2 ACE2 NNP cord-183197-dxmto1tu 44 19 ( ( -LRB- cord-183197-dxmto1tu 44 20 2.98 2.98 CD cord-183197-dxmto1tu 44 21 kcal/(mol·nm kcal/(mol·nm CD cord-183197-dxmto1tu 44 22 2 2 CD cord-183197-dxmto1tu 44 23 ) ) -RRB- cord-183197-dxmto1tu 44 24 ) ) -RRB- cord-183197-dxmto1tu 44 25 is be VBZ cord-183197-dxmto1tu 44 26 significantly significantly RB cord-183197-dxmto1tu 44 27 lower low JJR cord-183197-dxmto1tu 44 28 than than IN cord-183197-dxmto1tu 44 29 that that DT cord-183197-dxmto1tu 44 30 for for IN cord-183197-dxmto1tu 44 31 Chloroquine Chloroquine NNP cord-183197-dxmto1tu 44 32 - - HYPH cord-183197-dxmto1tu 44 33 RBD RBD NNP cord-183197-dxmto1tu 44 34 ( ( -LRB- cord-183197-dxmto1tu 44 35 5.59 5.59 CD cord-183197-dxmto1tu 44 36 kcal/(mol·nm kcal/(mol·nm CD cord-183197-dxmto1tu 44 37 2 2 CD cord-183197-dxmto1tu 44 38 ) ) -RRB- cord-183197-dxmto1tu 44 39 ) ) -RRB- cord-183197-dxmto1tu 44 40 and and CC cord-183197-dxmto1tu 44 41 Doxycycline Doxycycline NNP cord-183197-dxmto1tu 44 42 - - HYPH cord-183197-dxmto1tu 44 43 RBD RBD NNP cord-183197-dxmto1tu 44 44 ( ( -LRB- cord-183197-dxmto1tu 44 45 5.16 5.16 CD cord-183197-dxmto1tu 44 46 kcal/(mol·nm kcal/(mol·nm CD cord-183197-dxmto1tu 44 47 2 2 CD cord-183197-dxmto1tu 44 48 ) ) -RRB- cord-183197-dxmto1tu 44 49 ) ) -RRB- cord-183197-dxmto1tu 44 50 as as IN cord-183197-dxmto1tu 44 51 displayed display VBN cord-183197-dxmto1tu 44 52 in in IN cord-183197-dxmto1tu 44 53 Table Table NNP cord-183197-dxmto1tu 44 54 2 2 CD cord-183197-dxmto1tu 44 55 . . . cord-183197-dxmto1tu 45 1 A a DT cord-183197-dxmto1tu 45 2 survey survey NN cord-183197-dxmto1tu 45 3 of of IN cord-183197-dxmto1tu 45 4 hydrogen hydrogen NN cord-183197-dxmto1tu 45 5 bonding bonding NN cord-183197-dxmto1tu 45 6 lifetimes lifetime NNS cord-183197-dxmto1tu 45 7 between between IN cord-183197-dxmto1tu 45 8 the the DT cord-183197-dxmto1tu 45 9 important important JJ cord-183197-dxmto1tu 45 10 binding bind VBG cord-183197-dxmto1tu 45 11 site site NN cord-183197-dxmto1tu 45 12 residues residue NNS cord-183197-dxmto1tu 45 13 in in IN cord-183197-dxmto1tu 45 14 the the DT cord-183197-dxmto1tu 45 15 RBD RBD NNP cord-183197-dxmto1tu 45 16 with with IN cord-183197-dxmto1tu 45 17 ACE2 ACE2 NNP cord-183197-dxmto1tu 45 18 8 8 CD cord-183197-dxmto1tu 45 19 shows show VBZ cord-183197-dxmto1tu 45 20 that that IN cord-183197-dxmto1tu 45 21 the the DT cord-183197-dxmto1tu 45 22 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 45 23 inhibited inhibit VBN cord-183197-dxmto1tu 45 24 RBD RBD NNP cord-183197-dxmto1tu 45 25 exhibits exhibit VBZ cord-183197-dxmto1tu 45 26 the the DT cord-183197-dxmto1tu 45 27 least least JJS cord-183197-dxmto1tu 45 28 hydrogen hydrogen NN cord-183197-dxmto1tu 45 29 bonding bonding NN cord-183197-dxmto1tu 45 30 activity activity NN cord-183197-dxmto1tu 45 31 with with IN cord-183197-dxmto1tu 45 32 ACE2 ACE2 NNP cord-183197-dxmto1tu 45 33 ( ( -LRB- cord-183197-dxmto1tu 45 34 Fig Fig NNP cord-183197-dxmto1tu 45 35 . . . cord-183197-dxmto1tu 45 36 _SP cord-183197-dxmto1tu 45 37 2 2 CD cord-183197-dxmto1tu 45 38 ) ) -RRB- cord-183197-dxmto1tu 45 39 . . . cord-183197-dxmto1tu 46 1 This this DT cord-183197-dxmto1tu 46 2 suggests suggest VBZ cord-183197-dxmto1tu 46 3 that that IN cord-183197-dxmto1tu 46 4 not not RB cord-183197-dxmto1tu 46 5 only only RB cord-183197-dxmto1tu 46 6 does do VBZ cord-183197-dxmto1tu 46 7 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 46 8 bind bind VB cord-183197-dxmto1tu 46 9 more more RBR cord-183197-dxmto1tu 46 10 favorably favorably RB cord-183197-dxmto1tu 46 11 to to IN cord-183197-dxmto1tu 46 12 the the DT cord-183197-dxmto1tu 46 13 receptor receptor NN cord-183197-dxmto1tu 46 14 binding bind VBG cord-183197-dxmto1tu 46 15 domain domain NN cord-183197-dxmto1tu 46 16 of of IN cord-183197-dxmto1tu 46 17 the the DT cord-183197-dxmto1tu 46 18 spike spike NN cord-183197-dxmto1tu 46 19 protein protein NN cord-183197-dxmto1tu 46 20 , , , cord-183197-dxmto1tu 46 21 it -PRON- PRP cord-183197-dxmto1tu 46 22 also also RB cord-183197-dxmto1tu 46 23 inhibits inhibit VBZ cord-183197-dxmto1tu 46 24 the the DT cord-183197-dxmto1tu 46 25 binding binding NN cord-183197-dxmto1tu 46 26 of of IN cord-183197-dxmto1tu 46 27 the the DT cord-183197-dxmto1tu 46 28 RBD RBD NNP cord-183197-dxmto1tu 46 29 to to IN cord-183197-dxmto1tu 46 30 ACE2 ACE2 NNP cord-183197-dxmto1tu 46 31 to to IN cord-183197-dxmto1tu 46 32 a a DT cord-183197-dxmto1tu 46 33 greater great JJR cord-183197-dxmto1tu 46 34 degree degree NN cord-183197-dxmto1tu 46 35 . . . cord-183197-dxmto1tu 47 1 To to TO cord-183197-dxmto1tu 47 2 verify verify VB cord-183197-dxmto1tu 47 3 this this DT cord-183197-dxmto1tu 47 4 statement statement NN cord-183197-dxmto1tu 47 5 , , , cord-183197-dxmto1tu 47 6 steered steer VBD cord-183197-dxmto1tu 47 7 molecular molecular JJ cord-183197-dxmto1tu 47 8 dynamics dynamic NNS cord-183197-dxmto1tu 47 9 simulations simulation NNS cord-183197-dxmto1tu 47 10 were be VBD cord-183197-dxmto1tu 47 11 carried carry VBN cord-183197-dxmto1tu 47 12 out out RP cord-183197-dxmto1tu 47 13 to to TO cord-183197-dxmto1tu 47 14 find find VB cord-183197-dxmto1tu 47 15 the the DT cord-183197-dxmto1tu 47 16 potential potential NN cord-183197-dxmto1tu 47 17 of of IN cord-183197-dxmto1tu 47 18 mean mean JJ cord-183197-dxmto1tu 47 19 force force NNP cord-183197-dxmto1tu 47 20 ( ( -LRB- cord-183197-dxmto1tu 47 21 PMF PMF NNP cord-183197-dxmto1tu 47 22 ) ) -RRB- cord-183197-dxmto1tu 47 23 along along IN cord-183197-dxmto1tu 47 24 a a DT cord-183197-dxmto1tu 47 25 singular singular JJ cord-183197-dxmto1tu 47 26 dissociation dissociation NN cord-183197-dxmto1tu 47 27 pathway pathway NN cord-183197-dxmto1tu 47 28 for for IN cord-183197-dxmto1tu 47 29 the the DT cord-183197-dxmto1tu 47 30 inhibited inhibited JJ cord-183197-dxmto1tu 47 31 and and CC cord-183197-dxmto1tu 47 32 uninhibited uninhibited JJ cord-183197-dxmto1tu 47 33 RBD RBD NNP cord-183197-dxmto1tu 47 34 - - HYPH cord-183197-dxmto1tu 47 35 ACE2 ACE2 NNP cord-183197-dxmto1tu 47 36 complexes complex NNS cord-183197-dxmto1tu 47 37 . . . cord-183197-dxmto1tu 48 1 Figure figure NN cord-183197-dxmto1tu 48 2 3 3 CD cord-183197-dxmto1tu 48 3 shows show VBZ cord-183197-dxmto1tu 48 4 that that IN cord-183197-dxmto1tu 48 5 the the DT cord-183197-dxmto1tu 48 6 PMF PMF NNP cord-183197-dxmto1tu 48 7 for for IN cord-183197-dxmto1tu 48 8 unbinding unbind VBG cord-183197-dxmto1tu 48 9 of of IN cord-183197-dxmto1tu 48 10 the the DT cord-183197-dxmto1tu 48 11 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 48 12 - - HYPH cord-183197-dxmto1tu 48 13 RBD RBD NNP cord-183197-dxmto1tu 48 14 complex complex NN cord-183197-dxmto1tu 48 15 from from IN cord-183197-dxmto1tu 48 16 ACE2 ACE2 NNP cord-183197-dxmto1tu 48 17 was be VBD cord-183197-dxmto1tu 48 18 lowest low JJS cord-183197-dxmto1tu 48 19 of of IN cord-183197-dxmto1tu 48 20 the the DT cord-183197-dxmto1tu 48 21 three three CD cord-183197-dxmto1tu 48 22 structures structure NNS cord-183197-dxmto1tu 48 23 tested test VBN cord-183197-dxmto1tu 48 24 , , , cord-183197-dxmto1tu 48 25 which which WDT cord-183197-dxmto1tu 48 26 is be VBZ cord-183197-dxmto1tu 48 27 in in IN cord-183197-dxmto1tu 48 28 agreement agreement NN cord-183197-dxmto1tu 48 29 with with IN cord-183197-dxmto1tu 48 30 the the DT cord-183197-dxmto1tu 48 31 binding bind VBG cord-183197-dxmto1tu 48 32 efficiencies efficiency NNS cord-183197-dxmto1tu 48 33 found find VBN cord-183197-dxmto1tu 48 34 from from IN cord-183197-dxmto1tu 48 35 equilibrium equilibrium NN cord-183197-dxmto1tu 48 36 simulations simulation NNS cord-183197-dxmto1tu 48 37 . . . cord-183197-dxmto1tu 49 1 This this DT cord-183197-dxmto1tu 49 2 disruption disruption NN cord-183197-dxmto1tu 49 3 of of IN cord-183197-dxmto1tu 49 4 the the DT cord-183197-dxmto1tu 49 5 RBD RBD NNP cord-183197-dxmto1tu 49 6 - - HYPH cord-183197-dxmto1tu 49 7 ACE2 ACE2 NNP cord-183197-dxmto1tu 49 8 interface interface NN cord-183197-dxmto1tu 49 9 may may MD cord-183197-dxmto1tu 49 10 therefore therefore RB cord-183197-dxmto1tu 49 11 inhibit inhibit VB cord-183197-dxmto1tu 49 12 the the DT cord-183197-dxmto1tu 49 13 signaling signal VBG cord-183197-dxmto1tu 49 14 cascade cascade NN cord-183197-dxmto1tu 49 15 initiated initiate VBN cord-183197-dxmto1tu 49 16 during during IN cord-183197-dxmto1tu 49 17 binding binding NN cord-183197-dxmto1tu 49 18 of of IN cord-183197-dxmto1tu 49 19 the the DT cord-183197-dxmto1tu 49 20 viral viral JJ cord-183197-dxmto1tu 49 21 spike spike NN cord-183197-dxmto1tu 49 22 protein protein NN cord-183197-dxmto1tu 49 23 . . . cord-183197-dxmto1tu 50 1 Binding bind VBG cord-183197-dxmto1tu 50 2 efficiency efficiency NN cord-183197-dxmto1tu 50 3 to to IN cord-183197-dxmto1tu 50 4 ACE2 ACE2 NNP cord-183197-dxmto1tu 51 1 ( ( -LRB- cord-183197-dxmto1tu 51 2 kcal/(mol·nm kcal/(mol·nm CD cord-183197-dxmto1tu 51 3 2 2 CD cord-183197-dxmto1tu 51 4 ) ) -RRB- cord-183197-dxmto1tu 51 5 ) ) -RRB- cord-183197-dxmto1tu 52 1 RBD RBD NNP cord-183197-dxmto1tu 52 2 7.58 7.58 CD cord-183197-dxmto1tu 52 3 Chloroquine Chloroquine NNP cord-183197-dxmto1tu 52 4 - - HYPH cord-183197-dxmto1tu 52 5 RBD RBD NNP cord-183197-dxmto1tu 52 6 5.59 5.59 CD cord-183197-dxmto1tu 52 7 Doxycycline Doxycycline NNP cord-183197-dxmto1tu 52 8 - - HYPH cord-183197-dxmto1tu 52 9 RBD RBD NNP cord-183197-dxmto1tu 52 10 5.16 5.16 CD cord-183197-dxmto1tu 52 11 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 52 12 - - HYPH cord-183197-dxmto1tu 52 13 RBD RBD NNP cord-183197-dxmto1tu 52 14 2.98 2.98 CD cord-183197-dxmto1tu 52 15 Table table NN cord-183197-dxmto1tu 52 16 2 2 CD cord-183197-dxmto1tu 53 1 : : : cord-183197-dxmto1tu 53 2 The the DT cord-183197-dxmto1tu 53 3 binding bind VBG cord-183197-dxmto1tu 53 4 efficiency efficiency NN cord-183197-dxmto1tu 53 5 13 13 CD cord-183197-dxmto1tu 53 6 ( ( -LRB- cord-183197-dxmto1tu 53 7 magnitude magnitude NN cord-183197-dxmto1tu 53 8 of of IN cord-183197-dxmto1tu 53 9 binding bind VBG cord-183197-dxmto1tu 53 10 energy energy NN cord-183197-dxmto1tu 53 11 normalized normalize VBN cord-183197-dxmto1tu 53 12 by by IN cord-183197-dxmto1tu 53 13 contact contact NN cord-183197-dxmto1tu 53 14 interface interface NN cord-183197-dxmto1tu 53 15 area area NN cord-183197-dxmto1tu 53 16 ) ) -RRB- cord-183197-dxmto1tu 53 17 of of IN cord-183197-dxmto1tu 53 18 the the DT cord-183197-dxmto1tu 53 19 spike spike NN cord-183197-dxmto1tu 53 20 protein protein NN cord-183197-dxmto1tu 53 21 RBD RBD NNP cord-183197-dxmto1tu 53 22 as as RB cord-183197-dxmto1tu 53 23 well well RB cord-183197-dxmto1tu 53 24 as as IN cord-183197-dxmto1tu 53 25 the the DT cord-183197-dxmto1tu 53 26 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 53 27 - - HYPH cord-183197-dxmto1tu 53 28 RBD RBD NNP cord-183197-dxmto1tu 53 29 , , , cord-183197-dxmto1tu 53 30 Doxycycline Doxycycline NNP cord-183197-dxmto1tu 53 31 - - HYPH cord-183197-dxmto1tu 53 32 RBD RBD NNP cord-183197-dxmto1tu 53 33 and and CC cord-183197-dxmto1tu 53 34 Chloroquine Chloroquine NNP cord-183197-dxmto1tu 53 35 - - HYPH cord-183197-dxmto1tu 53 36 RBD RBD NNP cord-183197-dxmto1tu 53 37 complexes complex NNS cord-183197-dxmto1tu 53 38 to to IN cord-183197-dxmto1tu 53 39 the the DT cord-183197-dxmto1tu 53 40 human human JJ cord-183197-dxmto1tu 53 41 cell cell NN cord-183197-dxmto1tu 53 42 receptor receptor NN cord-183197-dxmto1tu 53 43 ACE2 ACE2 NNP cord-183197-dxmto1tu 53 44 . . . cord-183197-dxmto1tu 54 1 Binding bind VBG cord-183197-dxmto1tu 54 2 efficiency efficiency NN cord-183197-dxmto1tu 54 3 is be VBZ cord-183197-dxmto1tu 54 4 lowest low JJS cord-183197-dxmto1tu 54 5 for for IN cord-183197-dxmto1tu 54 6 the the DT cord-183197-dxmto1tu 54 7 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 54 8 - - HYPH cord-183197-dxmto1tu 54 9 RBD RBD NNP cord-183197-dxmto1tu 54 10 complex complex NN cord-183197-dxmto1tu 54 11 , , , cord-183197-dxmto1tu 54 12 indicating indicate VBG cord-183197-dxmto1tu 54 13 that that IN cord-183197-dxmto1tu 54 14 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 54 15 is be VBZ cord-183197-dxmto1tu 54 16 a a DT cord-183197-dxmto1tu 54 17 more more RBR cord-183197-dxmto1tu 54 18 effective effective JJ cord-183197-dxmto1tu 54 19 inhibitor inhibitor NN cord-183197-dxmto1tu 54 20 . . . cord-183197-dxmto1tu 54 21 _SP cord-183197-dxmto1tu 55 1 The the DT cord-183197-dxmto1tu 55 2 tetracycline tetracycline JJ cord-183197-dxmto1tu 55 3 class class NN cord-183197-dxmto1tu 55 4 of of IN cord-183197-dxmto1tu 55 5 antibiotics antibiotic NNS cord-183197-dxmto1tu 55 6 , , , cord-183197-dxmto1tu 55 7 including include VBG cord-183197-dxmto1tu 55 8 Tetracycline Tetracycline NNP cord-183197-dxmto1tu 55 9 , , , cord-183197-dxmto1tu 55 10 Oxytetracycline Oxytetracycline NNP cord-183197-dxmto1tu 55 11 , , , cord-183197-dxmto1tu 55 12 and and CC cord-183197-dxmto1tu 55 13 Doxycycline Doxycycline NNP cord-183197-dxmto1tu 55 14 may may MD cord-183197-dxmto1tu 55 15 be be VB cord-183197-dxmto1tu 55 16 helpful helpful JJ cord-183197-dxmto1tu 55 17 in in IN cord-183197-dxmto1tu 55 18 the the DT cord-183197-dxmto1tu 55 19 fight fight NN cord-183197-dxmto1tu 55 20 against against IN cord-183197-dxmto1tu 55 21 the the DT cord-183197-dxmto1tu 55 22 coronavirus coronavirus NN cord-183197-dxmto1tu 55 23 SARS SARS NNP cord-183197-dxmto1tu 55 24 - - HYPH cord-183197-dxmto1tu 55 25 CoV-2 CoV-2 NNP cord-183197-dxmto1tu 55 26 , , , cord-183197-dxmto1tu 55 27 due due IN cord-183197-dxmto1tu 55 28 to to IN cord-183197-dxmto1tu 55 29 its -PRON- PRP$ cord-183197-dxmto1tu 55 30 preferential preferential JJ cord-183197-dxmto1tu 55 31 association association NN cord-183197-dxmto1tu 55 32 with with IN cord-183197-dxmto1tu 55 33 the the DT cord-183197-dxmto1tu 55 34 important important JJ cord-183197-dxmto1tu 55 35 residues residue NNS cord-183197-dxmto1tu 55 36 in in IN cord-183197-dxmto1tu 55 37 the the DT cord-183197-dxmto1tu 55 38 viral viral JJ cord-183197-dxmto1tu 55 39 receptor receptor NN cord-183197-dxmto1tu 55 40 binding bind VBG cord-183197-dxmto1tu 55 41 domain domain NN cord-183197-dxmto1tu 55 42 and and CC cord-183197-dxmto1tu 55 43 the the DT cord-183197-dxmto1tu 55 44 resulting result VBG cord-183197-dxmto1tu 55 45 strong strong JJ cord-183197-dxmto1tu 55 46 inhibition inhibition NN cord-183197-dxmto1tu 55 47 of of IN cord-183197-dxmto1tu 55 48 the the DT cord-183197-dxmto1tu 55 49 RBD RBD NNP cord-183197-dxmto1tu 55 50 - - HYPH cord-183197-dxmto1tu 55 51 ACE2 ACE2 NNP cord-183197-dxmto1tu 55 52 complex complex NN cord-183197-dxmto1tu 55 53 . . . cord-183197-dxmto1tu 56 1 Further further JJ cord-183197-dxmto1tu 56 2 experimental experimental JJ cord-183197-dxmto1tu 56 3 studies study NNS cord-183197-dxmto1tu 56 4 are be VBP cord-183197-dxmto1tu 56 5 recommended recommend VBN cord-183197-dxmto1tu 56 6 to to TO cord-183197-dxmto1tu 56 7 validate validate VB cord-183197-dxmto1tu 56 8 how how WRB cord-183197-dxmto1tu 56 9 this this DT cord-183197-dxmto1tu 56 10 reduction reduction NN cord-183197-dxmto1tu 56 11 of of IN cord-183197-dxmto1tu 56 12 cellular cellular JJ cord-183197-dxmto1tu 56 13 infection infection NN cord-183197-dxmto1tu 56 14 complements complement VBZ cord-183197-dxmto1tu 56 15 or or CC cord-183197-dxmto1tu 56 16 enhances enhance VBZ cord-183197-dxmto1tu 56 17 the the DT cord-183197-dxmto1tu 56 18 anti anti JJ cord-183197-dxmto1tu 56 19 - - JJ cord-183197-dxmto1tu 56 20 inflammatory inflammatory JJ cord-183197-dxmto1tu 56 21 and and CC cord-183197-dxmto1tu 56 22 anti anti JJ cord-183197-dxmto1tu 56 23 - - JJ cord-183197-dxmto1tu 56 24 viral viral JJ cord-183197-dxmto1tu 56 25 properties property NNS cord-183197-dxmto1tu 56 26 of of IN cord-183197-dxmto1tu 56 27 tetracyclines tetracycline NNS cord-183197-dxmto1tu 56 28 in in IN cord-183197-dxmto1tu 56 29 their -PRON- PRP$ cord-183197-dxmto1tu 56 30 role role NN cord-183197-dxmto1tu 56 31 as as IN cord-183197-dxmto1tu 56 32 treatment treatment NN cord-183197-dxmto1tu 56 33 for for IN cord-183197-dxmto1tu 56 34 SARS SARS NNP cord-183197-dxmto1tu 56 35 - - HYPH cord-183197-dxmto1tu 56 36 CoV-2 CoV-2 NNP cord-183197-dxmto1tu 56 37 . . . cord-183197-dxmto1tu 57 1 Author author NN cord-183197-dxmto1tu 57 2 contributions contribution NNS cord-183197-dxmto1tu 58 1 T.Y.Z T.Y.Z NNP cord-183197-dxmto1tu 58 2 conceived conceive VBD cord-183197-dxmto1tu 58 3 and and CC cord-183197-dxmto1tu 58 4 planned plan VBD cord-183197-dxmto1tu 58 5 the the DT cord-183197-dxmto1tu 58 6 research research NN cord-183197-dxmto1tu 58 7 , , , cord-183197-dxmto1tu 58 8 as as RB cord-183197-dxmto1tu 58 9 well well RB cord-183197-dxmto1tu 58 10 as as IN cord-183197-dxmto1tu 58 11 performed perform VBN cord-183197-dxmto1tu 58 12 calculations calculation NNS cord-183197-dxmto1tu 58 13 . . . cord-183197-dxmto1tu 59 1 N.A.P. N.A.P. NNP cord-183197-dxmto1tu 59 2 and and CC cord-183197-dxmto1tu 59 3 T.Y.Z. T.Y.Z. NNP cord-183197-dxmto1tu 59 4 performed perform VBD cord-183197-dxmto1tu 59 5 analysis analysis NN cord-183197-dxmto1tu 59 6 and and CC cord-183197-dxmto1tu 59 7 wrote write VBD cord-183197-dxmto1tu 59 8 the the DT cord-183197-dxmto1tu 59 9 manuscript manuscript NN cord-183197-dxmto1tu 59 10 . . . cord-183197-dxmto1tu 60 1 Silico Silico NNP cord-183197-dxmto1tu 60 2 Identification identification NN cord-183197-dxmto1tu 60 3 of of IN cord-183197-dxmto1tu 60 4 Potent Potent NNP cord-183197-dxmto1tu 60 5 Inhibitors Inhibitors NNPS cord-183197-dxmto1tu 60 6 of of IN cord-183197-dxmto1tu 60 7 COVID-19 COVID-19 NNP cord-183197-dxmto1tu 60 8 Main Main NNP cord-183197-dxmto1tu 60 9 Protease Protease NNP cord-183197-dxmto1tu 60 10 ( ( -LRB- cord-183197-dxmto1tu 60 11 Mpro Mpro NNP cord-183197-dxmto1tu 60 12 ) ) -RRB- cord-183197-dxmto1tu 60 13 and and CC cord-183197-dxmto1tu 61 1 Angiotensin angiotensin NN cord-183197-dxmto1tu 61 2 Converting Converting NNP cord-183197-dxmto1tu 61 3 Enzyme Enzyme NNP cord-183197-dxmto1tu 61 4 2 2 CD cord-183197-dxmto1tu 61 5 ( ( -LRB- cord-183197-dxmto1tu 61 6 ACE2 ACE2 NNP cord-183197-dxmto1tu 61 7 ) ) -RRB- cord-183197-dxmto1tu 61 8 from from IN cord-183197-dxmto1tu 61 9 Natural natural JJ cord-183197-dxmto1tu 61 10 Products Products NNPS cord-183197-dxmto1tu 61 11 : : : cord-183197-dxmto1tu 61 12 Quercetin Quercetin NNS cord-183197-dxmto1tu 61 13 , , , cord-183197-dxmto1tu 61 14 Hispidulin Hispidulin NNP cord-183197-dxmto1tu 61 15 , , , cord-183197-dxmto1tu 61 16 and and CC cord-183197-dxmto1tu 61 17 Cirsimaritin Cirsimaritin NNP cord-183197-dxmto1tu 61 18 Exhibited exhibit VBD cord-183197-dxmto1tu 61 19 Better Better NNP cord-183197-dxmto1tu 61 20 Potential potential JJ cord-183197-dxmto1tu 61 21 Inhibition Inhibition NNP cord-183197-dxmto1tu 61 22 than than IN cord-183197-dxmto1tu 61 23 Hydroxy Hydroxy NNP cord-183197-dxmto1tu 61 24 - - HYPH cord-183197-dxmto1tu 61 25 Chloroquine Chloroquine NNP cord-183197-dxmto1tu 61 26 Against Against NNP cord-183197-dxmto1tu 61 27 COVID-19 COVID-19 NNP cord-183197-dxmto1tu 61 28 Main Main NNP cord-183197-dxmto1tu 61 29 Protease Protease NNP cord-183197-dxmto1tu 61 30 Active Active NNP cord-183197-dxmto1tu 61 31 Site Site NNP cord-183197-dxmto1tu 61 32 and and CC cord-183197-dxmto1tu 61 33 ACE2 ACE2 NNP cord-183197-dxmto1tu 61 34 Docking Docking NNP cord-183197-dxmto1tu 61 35 study study NN cord-183197-dxmto1tu 61 36 of of IN cord-183197-dxmto1tu 61 37 chloroquine chloroquine NNP cord-183197-dxmto1tu 61 38 and and CC cord-183197-dxmto1tu 61 39 hydroxychloroquine hydroxychloroquine NN cord-183197-dxmto1tu 61 40 interaction interaction NN cord-183197-dxmto1tu 61 41 with with IN cord-183197-dxmto1tu 61 42 RNA RNA NNP cord-183197-dxmto1tu 61 43 binding binding NN cord-183197-dxmto1tu 61 44 domain domain NN cord-183197-dxmto1tu 61 45 of of IN cord-183197-dxmto1tu 61 46 nucleocapsid nucleocapsid NNP cord-183197-dxmto1tu 61 47 phospho phospho NN cord-183197-dxmto1tu 61 48 - - HYPH cord-183197-dxmto1tu 61 49 protein protein NN cord-183197-dxmto1tu 61 50 -an -an NNS cord-183197-dxmto1tu 61 51 in in IN cord-183197-dxmto1tu 61 52 silico silico NN cord-183197-dxmto1tu 61 53 insight insight NN cord-183197-dxmto1tu 61 54 into into IN cord-183197-dxmto1tu 61 55 the the DT cord-183197-dxmto1tu 61 56 comparative comparative JJ cord-183197-dxmto1tu 61 57 efficacy efficacy NN cord-183197-dxmto1tu 61 58 of of IN cord-183197-dxmto1tu 61 59 repurposing repurpose VBG cord-183197-dxmto1tu 61 60 antiviral antiviral JJ cord-183197-dxmto1tu 61 61 drugs drug NNS cord-183197-dxmto1tu 61 62 Therapeutic therapeutic JJ cord-183197-dxmto1tu 61 63 Potential Potential NNP cord-183197-dxmto1tu 61 64 for for IN cord-183197-dxmto1tu 61 65 Tetracyclines Tetracyclines NNPS cord-183197-dxmto1tu 61 66 in in IN cord-183197-dxmto1tu 61 67 the the DT cord-183197-dxmto1tu 61 68 Treatment Treatment NNP cord-183197-dxmto1tu 61 69 of of IN cord-183197-dxmto1tu 61 70 COVID-19 COVID-19 NNP cord-183197-dxmto1tu 61 71 A A NNP cord-183197-dxmto1tu 61 72 Proposed propose VBN cord-183197-dxmto1tu 61 73 Randomized Randomized NNP cord-183197-dxmto1tu 61 74 , , , cord-183197-dxmto1tu 61 75 Double Double NNP cord-183197-dxmto1tu 61 76 Blind Blind NNP cord-183197-dxmto1tu 61 77 , , , cord-183197-dxmto1tu 61 78 Placebo Placebo NNP cord-183197-dxmto1tu 61 79 Controlled Controlled NNP cord-183197-dxmto1tu 61 80 Study Study NNP cord-183197-dxmto1tu 61 81 Evaluating evaluate VBG cord-183197-dxmto1tu 61 82 Doxycycline Doxycycline NNP cord-183197-dxmto1tu 61 83 for for IN cord-183197-dxmto1tu 61 84 the the DT cord-183197-dxmto1tu 61 85 Prevention Prevention NNP cord-183197-dxmto1tu 61 86 of of IN cord-183197-dxmto1tu 61 87 COVID-19 COVID-19 NNP cord-183197-dxmto1tu 61 88 Infection Infection NNP cord-183197-dxmto1tu 61 89 and and CC cord-183197-dxmto1tu 61 90 Disease Disease NNP cord-183197-dxmto1tu 62 1 In in IN cord-183197-dxmto1tu 62 2 Healthcare Healthcare NNP cord-183197-dxmto1tu 62 3 Workers Workers NNPS cord-183197-dxmto1tu 62 4 with with IN cord-183197-dxmto1tu 62 5 Ongoing Ongoing NNP cord-183197-dxmto1tu 62 6 High high JJ cord-183197-dxmto1tu 62 7 Risk Risk NNP cord-183197-dxmto1tu 62 8 Exposure Exposure NNP cord-183197-dxmto1tu 62 9 to to TO cord-183197-dxmto1tu 62 10 COVID-19 covid-19 VB cord-183197-dxmto1tu 62 11 Prophylaxis Prophylaxis NNP cord-183197-dxmto1tu 62 12 with with IN cord-183197-dxmto1tu 62 13 tetracyclines tetracyclines NNPS cord-183197-dxmto1tu 62 14 in in IN cord-183197-dxmto1tu 62 15 ards ard NNS cord-183197-dxmto1tu 62 16 : : : cord-183197-dxmto1tu 62 17 Potential potential JJ cord-183197-dxmto1tu 62 18 therapy therapy NN cord-183197-dxmto1tu 62 19 for for IN cord-183197-dxmto1tu 62 20 covid-19-induced covid-19-induced NNP cord-183197-dxmto1tu 62 21 ards ard NNS cord-183197-dxmto1tu 62 22 ? ? . cord-183197-dxmto1tu 63 1 medRxiv medRxiv NNS cord-183197-dxmto1tu 63 2 Doxycycline Doxycycline NNP cord-183197-dxmto1tu 63 3 as as IN cord-183197-dxmto1tu 63 4 a a DT cord-183197-dxmto1tu 63 5 potential potential JJ cord-183197-dxmto1tu 63 6 partner partner NN cord-183197-dxmto1tu 63 7 of of IN cord-183197-dxmto1tu 63 8 covid-19 covid-19 NNP cord-183197-dxmto1tu 63 9 therapies therapy NNS cord-183197-dxmto1tu 63 10 FDA FDA NNP cord-183197-dxmto1tu 63 11 approved approve VBD cord-183197-dxmto1tu 63 12 antibacterial antibacterial JJ cord-183197-dxmto1tu 63 13 drugs drug NNS cord-183197-dxmto1tu 63 14 Structural structural JJ cord-183197-dxmto1tu 63 15 and and CC cord-183197-dxmto1tu 63 16 simulation simulation NN cord-183197-dxmto1tu 63 17 analysis analysis NN cord-183197-dxmto1tu 63 18 of of IN cord-183197-dxmto1tu 63 19 hotspot hotspot NN cord-183197-dxmto1tu 63 20 residues residue NNS cord-183197-dxmto1tu 63 21 interactions interaction NNS cord-183197-dxmto1tu 63 22 of of IN cord-183197-dxmto1tu 63 23 SARS SARS NNP cord-183197-dxmto1tu 63 24 - - HYPH cord-183197-dxmto1tu 63 25 CoV CoV NNP cord-183197-dxmto1tu 63 26 2 2 CD cord-183197-dxmto1tu 63 27 with with IN cord-183197-dxmto1tu 63 28 human human JJ cord-183197-dxmto1tu 63 29 ACE2 ACE2 NNP cord-183197-dxmto1tu 63 30 receptor receptor NN cord-183197-dxmto1tu 63 31 Heuristic heuristic JJ cord-183197-dxmto1tu 63 32 molecular molecular JJ cord-183197-dxmto1tu 63 33 lipophilicity lipophilicity NN cord-183197-dxmto1tu 63 34 potential potential NN cord-183197-dxmto1tu 63 35 ( ( -LRB- cord-183197-dxmto1tu 63 36 HMLP HMLP NNP cord-183197-dxmto1tu 63 37 ) ) -RRB- cord-183197-dxmto1tu 63 38 : : : cord-183197-dxmto1tu 64 1 Lipophilicity lipophilicity NN cord-183197-dxmto1tu 64 2 and and CC cord-183197-dxmto1tu 64 3 hydrophilicity hydrophilicity NN cord-183197-dxmto1tu 64 4 of of IN cord-183197-dxmto1tu 64 5 amino amino NN cord-183197-dxmto1tu 64 6 acid acid NN cord-183197-dxmto1tu 64 7 side side NN cord-183197-dxmto1tu 64 8 chains chain NNS cord-183197-dxmto1tu 65 1 The the DT cord-183197-dxmto1tu 65 2 Anti Anti NNP cord-183197-dxmto1tu 65 3 - - NNP cord-183197-dxmto1tu 65 4 Amyloidogenic Amyloidogenic NNP cord-183197-dxmto1tu 65 5 Action Action NNP cord-183197-dxmto1tu 65 6 of of IN cord-183197-dxmto1tu 65 7 Doxycycline Doxycycline NNP cord-183197-dxmto1tu 65 8 : : : cord-183197-dxmto1tu 66 1 A a DT cord-183197-dxmto1tu 66 2 Molecular Molecular NNP cord-183197-dxmto1tu 66 3 Dynamics Dynamics NNPS cord-183197-dxmto1tu 66 4 Study Study NNP cord-183197-dxmto1tu 66 5 on on IN cord-183197-dxmto1tu 66 6 the the DT cord-183197-dxmto1tu 66 7 Interaction Interaction NNP cord-183197-dxmto1tu 66 8 with with IN cord-183197-dxmto1tu 66 9 AB42 AB42 NNP cord-183197-dxmto1tu 66 10 Screening Screening NNP cord-183197-dxmto1tu 66 11 of of IN cord-183197-dxmto1tu 66 12 Chloroquine Chloroquine NNP cord-183197-dxmto1tu 66 13 , , , cord-183197-dxmto1tu 66 14 Hydroxychloroquine Hydroxychloroquine NNP cord-183197-dxmto1tu 66 15 and and CC cord-183197-dxmto1tu 66 16 its -PRON- PRP$ cord-183197-dxmto1tu 66 17 derivatives derivative NNS cord-183197-dxmto1tu 66 18 for for IN cord-183197-dxmto1tu 66 19 their -PRON- PRP$ cord-183197-dxmto1tu 66 20 binding bind VBG cord-183197-dxmto1tu 66 21 affinity affinity NN cord-183197-dxmto1tu 66 22 to to IN cord-183197-dxmto1tu 66 23 multiple multiple JJ cord-183197-dxmto1tu 66 24 SARS SARS NNP cord-183197-dxmto1tu 66 25 - - HYPH cord-183197-dxmto1tu 66 26 CoV-2 CoV-2 NNP cord-183197-dxmto1tu 66 27 protein protein NN cord-183197-dxmto1tu 66 28 drug drug NN cord-183197-dxmto1tu 66 29 targets target NNS cord-183197-dxmto1tu 67 1 The the DT cord-183197-dxmto1tu 67 2 Molecular Molecular NNP cord-183197-dxmto1tu 67 3 Docking Docking NNP cord-183197-dxmto1tu 67 4 Study Study NNP cord-183197-dxmto1tu 67 5 of of IN cord-183197-dxmto1tu 67 6 Potential Potential NNP cord-183197-dxmto1tu 67 7 Drug Drug NNP cord-183197-dxmto1tu 67 8 Candidates candidate NNS cord-183197-dxmto1tu 67 9 Showing show VBG cord-183197-dxmto1tu 67 10 Anti Anti NNP cord-183197-dxmto1tu 67 11 - - JJ cord-183197-dxmto1tu 67 12 COVID-19 covid-19 JJ cord-183197-dxmto1tu 67 13 Activity Activity NNP cord-183197-dxmto1tu 67 14 by by IN cord-183197-dxmto1tu 67 15 Exploring explore VBG cord-183197-dxmto1tu 67 16 of of IN cord-183197-dxmto1tu 67 17 Therapeutic therapeutic JJ cord-183197-dxmto1tu 67 18 Targets Targets NNPS cord-183197-dxmto1tu 67 19 of of IN cord-183197-dxmto1tu 67 20 SARS SARS NNP cord-183197-dxmto1tu 67 21 - - HYPH cord-183197-dxmto1tu 67 22 CoV-2 CoV-2 NNP cord-183197-dxmto1tu 67 23 Binding Binding NNP cord-183197-dxmto1tu 67 24 efficiency efficiency NN cord-183197-dxmto1tu 67 25 of of IN cord-183197-dxmto1tu 67 26 protein protein NN cord-183197-dxmto1tu 67 27 - - HYPH cord-183197-dxmto1tu 67 28 protein protein NN cord-183197-dxmto1tu 67 29 complexes complex NNS cord-183197-dxmto1tu 67 30 Structure Structure NNP cord-183197-dxmto1tu 67 31 of of IN cord-183197-dxmto1tu 67 32 the the DT cord-183197-dxmto1tu 67 33 SARS SARS NNP cord-183197-dxmto1tu 67 34 - - HYPH cord-183197-dxmto1tu 67 35 CoV-2 CoV-2 NNP cord-183197-dxmto1tu 67 36 spike spike NN cord-183197-dxmto1tu 67 37 receptor receptor NN cord-183197-dxmto1tu 67 38 - - HYPH cord-183197-dxmto1tu 67 39 binding bind VBG cord-183197-dxmto1tu 67 40 domain domain NN cord-183197-dxmto1tu 67 41 bound bind VBN cord-183197-dxmto1tu 67 42 to to IN cord-183197-dxmto1tu 67 43 the the DT cord-183197-dxmto1tu 67 44 ACE2 ACE2 NNP cord-183197-dxmto1tu 67 45 receptor receptor NN cord-183197-dxmto1tu 67 46 Crystal Crystal NNP cord-183197-dxmto1tu 67 47 structures structure NNS cord-183197-dxmto1tu 67 48 of of IN cord-183197-dxmto1tu 67 49 multidrug multidrug NN cord-183197-dxmto1tu 67 50 binding bind VBG cord-183197-dxmto1tu 67 51 protein protein NN cord-183197-dxmto1tu 67 52 TtgR TtgR NNP cord-183197-dxmto1tu 67 53 in in IN cord-183197-dxmto1tu 67 54 complex complex NN cord-183197-dxmto1tu 67 55 with with IN cord-183197-dxmto1tu 67 56 antibiotics antibiotic NNS cord-183197-dxmto1tu 67 57 and and CC cord-183197-dxmto1tu 67 58 plant plant NN cord-183197-dxmto1tu 67 59 antimicrobials antimicrobial NNS cord-183197-dxmto1tu 67 60 cooperativity cooperativity NN cord-183197-dxmto1tu 67 61 and and CC cord-183197-dxmto1tu 67 62 stability stability NN cord-183197-dxmto1tu 67 63 of of IN cord-183197-dxmto1tu 67 64 the the DT cord-183197-dxmto1tu 67 65 tetracycline tetracycline NNP cord-183197-dxmto1tu 67 66 repressor repressor NN cord-183197-dxmto1tu 67 67 ( ( -LRB- cord-183197-dxmto1tu 67 68 TetR TetR NNP cord-183197-dxmto1tu 67 69 ) ) -RRB- cord-183197-dxmto1tu 67 70 upon upon IN cord-183197-dxmto1tu 67 71 tetracycline tetracycline NNP cord-183197-dxmto1tu 67 72 binding bind VBG cord-183197-dxmto1tu 67 73 RosettaLigand RosettaLigand NNP cord-183197-dxmto1tu 67 74 docking docking NN cord-183197-dxmto1tu 67 75 with with IN cord-183197-dxmto1tu 67 76 full full JJ cord-183197-dxmto1tu 67 77 ligand ligand NN cord-183197-dxmto1tu 67 78 and and CC cord-183197-dxmto1tu 67 79 receptor receptor NN cord-183197-dxmto1tu 67 80 flexibility flexibility NN cord-183197-dxmto1tu 67 81 Rosetta Rosetta NNP cord-183197-dxmto1tu 67 82 Ligand Ligand NNP cord-183197-dxmto1tu 67 83 docking docking NN cord-183197-dxmto1tu 67 84 with with IN cord-183197-dxmto1tu 67 85 flexible flexible JJ cord-183197-dxmto1tu 67 86 XML xml NN cord-183197-dxmto1tu 67 87 protocols protocol NNS cord-183197-dxmto1tu 67 88 ROSETTALIGAND ROSETTALIGAND NNP cord-183197-dxmto1tu 67 89 : : : cord-183197-dxmto1tu 68 1 protein protein NN cord-183197-dxmto1tu 68 2 - - HYPH cord-183197-dxmto1tu 68 3 small small JJ cord-183197-dxmto1tu 68 4 molecule molecule NN cord-183197-dxmto1tu 68 5 docking docking NN cord-183197-dxmto1tu 68 6 with with IN cord-183197-dxmto1tu 68 7 full full JJ cord-183197-dxmto1tu 68 8 sidechain sidechain NN cord-183197-dxmto1tu 68 9 flexibility flexibility NN cord-183197-dxmto1tu 68 10 GROMACS GROMACS NNP cord-183197-dxmto1tu 68 11 : : : cord-183197-dxmto1tu 69 1 A a DT cord-183197-dxmto1tu 69 2 message message NN cord-183197-dxmto1tu 69 3 - - HYPH cord-183197-dxmto1tu 69 4 passing pass VBG cord-183197-dxmto1tu 69 5 parallel parallel JJ cord-183197-dxmto1tu 69 6 molecular molecular JJ cord-183197-dxmto1tu 69 7 dynamics dynamic NNS cord-183197-dxmto1tu 69 8 implementation implementation NN cord-183197-dxmto1tu 69 9 0 0 CD cord-183197-dxmto1tu 69 10 : : : cord-183197-dxmto1tu 69 11 a a DT cord-183197-dxmto1tu 69 12 package package NN cord-183197-dxmto1tu 69 13 for for IN cord-183197-dxmto1tu 69 14 molecular molecular JJ cord-183197-dxmto1tu 69 15 simulation simulation NN cord-183197-dxmto1tu 69 16 and and CC cord-183197-dxmto1tu 69 17 trajectory trajectory NN cord-183197-dxmto1tu 69 18 analysis analysis NN cord-183197-dxmto1tu 69 19 . . . cord-183197-dxmto1tu 70 1 Molecular molecular JJ cord-183197-dxmto1tu 70 2 modeling model VBG cord-183197-dxmto1tu 70 3 annual annual JJ cord-183197-dxmto1tu 70 4 A. a. NN cord-183197-dxmto1tu 70 5 g_mmpbsa g_mmpbsa NN cord-183197-dxmto1tu 71 1 -A -A NFP cord-183197-dxmto1tu 71 2 GROMACS GROMACS NNP cord-183197-dxmto1tu 71 3 Tool Tool NNP cord-183197-dxmto1tu 71 4 for for IN cord-183197-dxmto1tu 71 5 High High NNP cord-183197-dxmto1tu 71 6 - - HYPH cord-183197-dxmto1tu 71 7 Throughput throughput NN cord-183197-dxmto1tu 72 1 MM MM NNP cord-183197-dxmto1tu 72 2 - - HYPH cord-183197-dxmto1tu 72 3 PBSA PBSA NNP cord-183197-dxmto1tu 72 4 Calculations Calculations NNPS cord-183197-dxmto1tu 72 5 Accurate accurate JJ cord-183197-dxmto1tu 72 6 determination determination NN cord-183197-dxmto1tu 72 7 of of IN cord-183197-dxmto1tu 72 8 the the DT cord-183197-dxmto1tu 72 9 binding bind VBG cord-183197-dxmto1tu 72 10 free free JJ cord-183197-dxmto1tu 72 11 energy energy NN cord-183197-dxmto1tu 72 12 for for IN cord-183197-dxmto1tu 72 13 KcsAcharybdotoxin KcsAcharybdotoxin NNP cord-183197-dxmto1tu 72 14 complex complex NN cord-183197-dxmto1tu 72 15 from from IN cord-183197-dxmto1tu 72 16 the the DT cord-183197-dxmto1tu 72 17 potential potential NN cord-183197-dxmto1tu 72 18 of of IN cord-183197-dxmto1tu 72 19 mean mean JJ cord-183197-dxmto1tu 72 20 force force NN cord-183197-dxmto1tu 72 21 calculations calculation NNS cord-183197-dxmto1tu 72 22 with with IN cord-183197-dxmto1tu 72 23 restraints restraint NNS cord-183197-dxmto1tu 72 24 . . . cord-183197-dxmto1tu 73 1 Biophysical Biophysical NNP cord-183197-dxmto1tu 73 2 journal journal NN cord-183197-dxmto1tu 74 1 Fast fast JJ cord-183197-dxmto1tu 74 2 Parallel Parallel NNP cord-183197-dxmto1tu 74 3 Algorithms Algorithms NNP cord-183197-dxmto1tu 74 4 for for IN cord-183197-dxmto1tu 74 5 Short Short NNP cord-183197-dxmto1tu 74 6 - - HYPH cord-183197-dxmto1tu 74 7 Range Range NNP cord-183197-dxmto1tu 74 8 Molecular Molecular NNP cord-183197-dxmto1tu 74 9 Dynamics Dynamics NNPS cord-183197-dxmto1tu 74 10 CHARMM CHARMM NNP cord-183197-dxmto1tu 74 11 : : : cord-183197-dxmto1tu 74 12 the the DT cord-183197-dxmto1tu 74 13 biomolecular biomolecular JJ cord-183197-dxmto1tu 74 14 simulation simulation NN cord-183197-dxmto1tu 74 15 program program NN cord-183197-dxmto1tu 74 16 Computing Computing NNP cord-183197-dxmto1tu 74 17 Equilibrium Equilibrium NNP cord-183197-dxmto1tu 75 1 Free Free NNP cord-183197-dxmto1tu 75 2 Energies energy NNS cord-183197-dxmto1tu 76 1 Using use VBG cord-183197-dxmto1tu 76 2 Non Non NNP cord-183197-dxmto1tu 76 3 - - NNP cord-183197-dxmto1tu 76 4 Equilibrium equilibrium JJ cord-183197-dxmto1tu 76 5 Molecular Molecular NNP cord-183197-dxmto1tu 76 6 Dynamics Dynamics NNPS cord-183197-dxmto1tu 77 1 The the DT cord-183197-dxmto1tu 77 2 authors author NNS cord-183197-dxmto1tu 77 3 have have VBP cord-183197-dxmto1tu 77 4 no no DT cord-183197-dxmto1tu 77 5 competing compete VBG cord-183197-dxmto1tu 77 6 financial financial JJ cord-183197-dxmto1tu 77 7 interests interest NNS cord-183197-dxmto1tu 77 8 or or CC cord-183197-dxmto1tu 77 9 other other JJ cord-183197-dxmto1tu 77 10 interests interest NNS cord-183197-dxmto1tu 77 11 that that WDT cord-183197-dxmto1tu 77 12 might may MD cord-183197-dxmto1tu 77 13 be be VB cord-183197-dxmto1tu 77 14 perceived perceive VBN cord-183197-dxmto1tu 77 15 to to TO cord-183197-dxmto1tu 77 16 influence influence VB cord-183197-dxmto1tu 77 17 the the DT cord-183197-dxmto1tu 77 18 results result NNS cord-183197-dxmto1tu 78 1 and/or and/or CC cord-183197-dxmto1tu 78 2 discussion discussion NN cord-183197-dxmto1tu 78 3 reported report VBN cord-183197-dxmto1tu 78 4 in in IN cord-183197-dxmto1tu 78 5 this this DT cord-183197-dxmto1tu 78 6 paper paper NN cord-183197-dxmto1tu 78 7 . . .