id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-284429-d7qxfo6d	Trezza, Alfonso	An integrated drug repurposing strategy for the rapid identification of potential SARS-CoV-2 viral inhibitors	2020-08-17		.txt	text/plain	4720	244	47	We combined and integrated docking simulations, with molecular dynamics (MD), Supervised MD (SuMD) and Steered MD (SMD) simulations to identify a Spike protein – ACE2 interaction inhibitor. By combining molecular dynamics simulations (MD), Supervised MD (SuMD), Steered MD (SMD) and interaction energy calculations, we showed that Simeprevir and Lumacaftor bind RDB with high affinity and prevent ACE2 interaction. In order to identify possible PPI inhibitors the transient pocket that contained key residues involved in hACE2 recognition and binding (Fig. 1A ) was selected and used for the virtual screening of 1582 FDA-approved drugs. In order to understand if Simeprevir and Lumacaftor are able to interfere and prevent the binding between the S glycoprotein and ACE2, we ran a Supervised Molecular Dynamics (SuMD) simulations. Using SuMD it is possible to simulate the full binding process of ACE2 to RBD in presence of Simeprevir or Lumacaftor in an unbiased way (i.e. independently from starting relative positions), taking into account hydration patterns and drug binding-unbinding events.	./cache/cord-284429-d7qxfo6d.txt	./txt/cord-284429-d7qxfo6d.txt