Biological and Medicinal Chemistry

In-Silico Molecular Docking Show Mitocurcumin can Potentially Block Innate Immune Evasion Mechanism of SARS-CoV-2 and Enhance Viral Load Clearance

Santosh Sandur Bhabha Atomic Research Centre


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 ADP Ribose 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 group donor 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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