Computational Analysis of Potential Flavonoids Targeting NSP14 of SARS-COV-2: A Molecular Docking Approach

Abstract

A medical emergency resulted from the SARSCoV-2 worldwide pandemic that is still going on. The COVID19 illness has been spreading globally since December 2019 by contact with an infected person and respiratory aerosols. We targeted the exonuclease (nsp14) of SARS-CoV-2 as a therapeutic protein in an effort to find flavonoids as antagonists and hinder immune-mediated reactions. In total 50 flavonoids were submitted to in silico molecular docking and drug-likeness testing in order to find potential flavonoids that bind to the target protein effectively. The flavonoids were gathered from research publications and COCONUT. Silymarin and nobiletin, two possible flavonoids, presented robust interactions with nsp14 due to their prolonged close contact and minimal binding energies of 7.45 and 7.27 kcal/mol, respectively. Isorhoifolin, Monoxerutin, Neoeriocitrin, Narcissoside, Poncirin, and Engeletin inhibited the activity of the nsp14 replication fork with binding affinity scores of- 7.9, -7.83, -8.18, -8.37, and -8,19kcal/mol, respectively. Potential SARS-CoV-2 flavonoids predicted by computation are known to have a variety of therapeutic benefits.