2022
DOI: 10.22541/au.164864364.49779563/v1
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The Identification of Novel Inhibitors of Human Angiotensin-converting Enzyme 2 and Main Protease of Sars-Cov-2: A Combination of in silico Methods for Treatment of COVID-19

Abstract: The angiotensin-converting enzyme 2 (ACE2) and main protease (MPro), are the putative drug candidates for the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). In this study, we performed 3D-QSAR pharmacophore modeling and screened 1264479 ligands gathered from Pubchem and Zinc databases. Following the calculation of the ADMET properties, molecular docking was carried out. Moreover, de novo ligand design was performed. MD simulation was then applied to survey the behavior of the ligand-protein comp… Show more

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