id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-270218-578lsck9	Gentile, Davide	Putative Inhibitors of SARS-CoV-2 Main Protease from A Library of Marine Natural Products: A Virtual Screening and Molecular Modeling Study	2020-04-23		.txt	text/plain	5872	300	46	On a pharmacophore model, built by Pharmit server (http://pharmitcsb.pitt.edu/) [14] starting from the SARS-CoV-2 M pro (PDB ID: 6LU7) and with the complexed ligand N3 (PRD_002214) structure employed as input, the virtual screening on the 164,952 conformers of the 14,064 molecules contained in the MNP library was carried out. On a pharmacophore model, built by Pharmit server (http://pharmitcsb.pitt.edu/) [14] starting from the SARS-CoV-2 M pr (PDB ID: 6LU7) and with the complexed ligand N3 (PRD_002214) structure employed as input, the virtual screening on the 164,952 conformers of the 14,064 molecules contained in the MNP library was carried out. To further validate the pharmacophore model descriptors, validate the poses and binding energies, and comprehensively investigate the interactions of the new ligands within the catalytic site of the protease, we conducted a parallel docking study, with Autodock4, and MD simulations on those compounds (1-17) that showed a better affinity (Table 1) .	./cache/cord-270218-578lsck9.txt	./txt/cord-270218-578lsck9.txt