IN SILICO STUDY OF FLAVONOIDS AS POTENTIAL ANTAGONIST TARGETING NSP14 AND NSP15 OF SARS-CoV-2

Abstract

Since December 2019, the continuing SARS-CoV-2 global pandemic has created a serious medical emergency and led the COVID-19 sickness to spread globally. This highly infectious virus spreads quickly across communities when it comes into intimate contact with an infected person or by respiratory aerosols. We concentrated our research efforts on finding possible therapeutic proteins for the exonuclease enzymes (nsp14 and nsp15) of SARS-CoV-2. To reduce immune-mediated responses brought on by the viral infection, our goal was to pinpoint flavonoids as enzyme antagonists. A thorough examination was carried out, including assessing the drug-likeness of 26 flavonoids and in silico molecular docking. The goal was to locate possible flavonoids that effectively bind to the target protein, opening up the possibility of additional research into these compounds as potential therapeutics. The flavonoids were gathered from research publications and COCONUT. Nobiletin, presented robust interactions with nsp14 due to their prolonged close contact and minimal binding energies of 7.27 kcal/mol, respectively. Isorhoifolin, Neoeriocitrin and Poncirin inhibited the activity of the nsp14 replication fork with binding affinity scores of - 7.9, -7.83 and -8.37 kcal/mol, respectively. Similarly, Casticin, Ganhuangenin, Olumiant and Nobiletin are the flavonoids that presented robust interactions with nsp15 due to their prolonged close contact and minimal binding energies of -7.96, -8.17, -8.06 and -7.93 kcal/mol, respectively. Potential SARS-CoV-2 flavonoids predicted by computation are known to have a variety of therapeutic benefits.