Computer modeling of a potential agent against SARS-Cov-2 (COVID-19) protease.
We have modeled modifications of a known ligand to the SARS-CoV-2 (COVID-19) protease, that can form a covalent adduct, plus additional ligand-protein hydrogen bonds.
['Lesk|Arthur M|AM|0000-0002-2596-0601', 'Konagurthu|Arun S|AS|', 'Allison|Lloyd|L|', 'Garcia de la Banda|Maria|M|', 'Stuckey|Peter J|PJ|', 'Abramson|David|D|']
D000110:Acetylcholinesterase D000818:Animals D000998:Antiviral Agents D001042:Aphids D000073640:Betacoronavirus D000086382:COVID-19 D018352:Coronavirus Infections D003546:Cysteine Endopeptidases D006801:Humans D007306:Insecticides D062105:Molecular Docking Simulation D058873:Pandemics D011024:Pneumonia, Viral D011480:Protease Inhibitors D000086402:SARS-CoV-2 D017361:Viral Nonstructural Proteins
modeling COVID-19 active-site ligand