id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-258614-7unadw41	Ogidigo, Joyce Oloaigbe	Natural phyto, compounds as possible noncovalent inhibitors against SARS-CoV2 protease: computational approach	2020-10-25		.txt	text/plain	8459	416	47	Structure-based virtual screening and molecular dynamics (MD) simulation have been employed to study their inhibitory potential against the main protease (M(pro)) SARS-CoV-2. These phytocompounds showed strong and stable interactions with the active site amino acid residues of SARS-CoV-2 Mpro similar to the reference compound. Results obtained from this study showed that momordicine and momordiciode F2 exhibited good inhibition potential (best MMGBA-binding energies; −41.1 and −43.4 kcal/mol) against the M(pro) of SARS-CoV-2 when compared with FDA reference anti-viral drugs (Ribavirin, remdesivir and hydroxychloroquine). Thus, among the 86 phytocompounds and 3 antiviral drugs screened (Supplementary material Table S1 ), 6 phyto ligands exhibited appreciable binding energies against the SARS-CoV-2 M pro and strong interactions within the binding pocket. Analysis of the per-residue additional showed that studied compounds interact with these key amino acid residues in the active site of the main protease, suggesting that these phytocompounds could emerge as ideal candidate's inhibitors against SARS-CoV-2 M pro and another virus protease.	./cache/cord-258614-7unadw41.txt	./txt/cord-258614-7unadw41.txt