In silico identification of flavonoids from corriandrum sativum seeds against Coronavirus COVID - 19 main protease

ABSTRACT

Molecular docking analysis is routinely used in modern drug research to understand and predict the relationship between a drug molecule and a target prot ein from a microbe. The entry and replication of pathogens in host cells can be prevented by drugs identified in this way. The coronavirus disease associated with SARS - CoV - 2, COVID - 19, has become today's most infectious and lethal pandemic disease in the w orld. Burgeoning in the absence of any particular vaccine or therapeutic agent against SARS - CoV - 2. The situation urges the need for appropriate medications to treat patients infected with the virus. Consequently, the study focus on evaluate the therapeutic potential of flavonoids present in Corriandrum sativum seeds that could serve as suitable remedies for COVID19.We analyzed the binding affinity of four flavonoids were screened against Mpro protein of SARS - CoV - 2 by PyRx Virtual Screening tool and also resu lts are validated with Lig - Plot Plus. Lopinavir shows binding affinity of - 8.3 Kcal/mol and exhibit stable, strong interaction with active site of COVID19 main protease. Besides flavonoids, Rutin found to have the highest binding affinity compared to Lopin avir with the Mpro protease, followed by Chlorogenic acid, Quercetin and Caffeic acid. The present study concludes that Rutin present in the integrant of seeds shows the highest potentiality for acting as in inhibitor of main protease enzyme. Further, char acterization of the amino acid residues comprising the viral binding site and the nature of the hydrogen bonding involved in the ligand receptor interaction shows significant findings with Rutin binding to the MPro protein at amino acid. The amino acid ac id present in active sites of Mpro protease responsible for virus pathogenicity. The findings of the present study need in vivo experiments to prove the utility of Rutin compounds and further use in making Corriandrum sativum seeds as anti - SARS - CoV - 2 produ ct in near future.