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Literature summary for 3.4.22.69 extracted from

  • Wan, S.; Bhati, A.P.; Wade, A.D.; Alfe, D.; Coveney, PV
    Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease (2021), Mol. Syst. Des. Eng., 7, 123-131 .
    View publication on PubMedView publication on EuropePMC
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Inhibitors

Inhibitors Comment Organism Structure
1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[[3,1]benzoxazine-4,4'-piperidin]-2(1H)-one interacts with allosteric site I, binding free energy -15.3 kcal/mol, shows antiviral activity Severe acute respiratory syndrome coronavirus 2
1-[[(2R)-oxiran-2-yl]methyl]-3,5-bis[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione interacts with substrate-bindung site, binding free energy -20.7 kcal/mol, shows antiviral activity Severe acute respiratory syndrome coronavirus 2
4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide interacts with allosteric site II, binding free energy -18.4 kcal/mol, shows antiviral activity Severe acute respiratory syndrome coronavirus 2
4-(4-ethyl-5-fluoro-2-hydroxyphenoxy)-3-fluorobenzamide interacts with substrate-bindung site, binding free energy -22.16 kcal/mol, shows antiviral activity Severe acute respiratory syndrome coronavirus 2
4-[(1S,2R)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol interacts with allosteric site I, binding free energy -12.8 kcal/mol, shows antiviral activity Severe acute respiratory syndrome coronavirus 2
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)butanamide interacts with allosteric site I, binding free energy -19.9 kcal/mol, shows antiviral activity Severe acute respiratory syndrome coronavirus 2

Organism

Organism UniProt Comment Textmining
Severe acute respiratory syndrome coronavirus 2 P0DTD1 replicase polyprotein 1ab
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