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?:abstract
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In the present work, we have employed a molecular docking approach to study the ability of mitocurcumin (MC), a triphenyl phosphonium conjugated curcumin derivative, to inhibit SARS-CoV-2 infection Computational analysis revealed that MC can bind strongly to SARS-CoV-2 ADRibose Phosphatase (NSP3) with high binding energy of -10 3 kcal/mol and to SARS-CoV-2 methyltransferase (NSP10-NSP16 complex) with a high binding energy of -10 4 kcal/mol We found that MC interacts with critical residues of viral NSP3 macro-domain, known to suppress host immune response, through hydrophobic interactions and occupies its active site Furthermore, MC interacts with the critical residues of NSP10-NSP16 complex, known to prevent innate immune detection of viral mRNA, through hydrophobic and hydrogen bond interaction and occupies the methyl groudonor site MC is also found to bind to main protease of SARS-CoV-2 and may potentially act as an inhibitor of the viral protease In conclusion, MC can potentially inhibit the activity of multiple SARS-CoV-2 proteins and may accentuate the innate immune system mediated clearance of viral load resulting in improved clinic outcome in COVID-19 patients
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