id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-308786-e6rv5csl	Alamri, Mubarak A.	Discovery of human coronaviruses pan-papain-like protease inhibitors using computational approaches	2020-08-28		.txt	text/plain	1483	94	47	In this study, computational approaches were employed, mainly the structure-based virtual screening coupled with all-atom molecular dynamics (MD) simulations to computationally identify specific inhibitors of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) PL(pro), that can be further developed as potential pan-PL(pro) based broad-spectrum antiviral drugs. Conclusively, the reported SARS-CoV-2 PL(pro) specific compounds could serve as seeds for developing potent pan-PL(pro) based broad-spectrum antiviral drugs against deadly human coronaviruses. Interestingly, the functionally 176 well-conserved catalytic triad residues within the catalytic pockets of PL pro among SARS183 Integrated computational methods comprising virtual high throughput screening, molecular 184 docking, and MD simulation are a significant approach for the exploration of potential 185 inhibitors against a target protein [22, 28, 78, 86] . Pharmacoinformatics and 655 molecular dynamics simulation studies reveal potential covalent and FDA-approved 656 inhibitors of SARS-CoV-2 main protease 3CLpro An integrated structure-based computational approach identified potential inhibitors of SARS-CoV-2 PL pro	./cache/cord-308786-e6rv5csl.txt	./txt/cord-308786-e6rv5csl.txt