id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-331039-qgom2e3n	Kavitha, Kuppuswamy	1,2,4 triazolo[1,5-a] pyrimidin-7-ones as novel SARS-CoV-2 Main protease inhibitors: In silico screening and molecular dynamics simulation of potential COVID-19 drug candidates	2020-09-22		.txt	text/plain	4929	326	57	A total of 1000 protease-inhibitor-like compounds available in the ZINC database were screened by molecular docking with SARS-CoV-2 M(pro) and the top 2 lead compounds based on binding affinity were found to be 1,2,4 triazolo[1,5-a] pyrimidin-7-one compounds. The objectives of this study were i) to identify evolutionarily important active site amino acids by structure-based sequence alignment of SARS-CoV-2 and SARS-CoV M pro enzymes ii) to identify potential non-covalent M pro inhibitors by screening protease-inhibitor-like compounds available in the ZINC database by molecular docking studies iii) prediction of absorption, distribution metabolism, excretion and toxicity properties of the top-scoring inhibitors using in silico methods iv) to validate the stable binding of the lead compounds with SARS-CoV-2 M pro by molecular dynamics (MD) simulations and v) to calculate thermodynamic binding energies for each lead compound -SARS-CoV-2 M pro complex using Molecular Mechanics Poisson-Boltzmann Surface Area (MM/PBSA) calculations.	./cache/cord-331039-qgom2e3n.txt	./txt/cord-331039-qgom2e3n.txt