id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-323824-74xvvwrw	de Oliveira, Osmair Vital	Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening	2020-06-02		.txt	text/plain	5373	295	57	Among them, 24 best-scored ligands (14 traditional herbal isolate and 10 approved drugs) with the binding energy below –8.1 kcal/mol were selected as potential candidates to inhibit the SARS-CoV-2 S-protein, preventing the human cell infection and their replication. Our approach adopted here differs from those studies in the following way: the isolated S-protein receptor for docking calculations will be obtained from molecular dynamics (MD) simulation, and not directly from crystal structure or S-protein@ACE2 complex. (Muralidharan et al., 2020) obtained from docking calculations a binding energy of -4.1 kcal/mol using the SARS-CoV-2 protease and lopinavir drug, respectively, as receptor and ligand. In this way, our calculations indicate that the ivermectin drug may bind in the RBD region, inhibiting the coupling of the SARS-CoV-2 S-protein with the human ACE2 receptor. Therefore, herein we used molecular dynamics (MD) simulation and docking calculations to study the SARS-CoV-2 S-protein with the main goal to obtain possible drugs candidates for repurposing them against to COVID-19.	./cache/cord-323824-74xvvwrw.txt	./txt/cord-323824-74xvvwrw.txt