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ISSN 2063-5346
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In silico computational evaluation of the components of the traditional siddha herbal formulation, Vishasura kudineer (VSK) for the inhibitory action against SARS-CoV-2 main protease (Mpro) or 3-chymotrypsin-like protease (3CLpro)

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Uthrapathi S1*, Anbarasan B2, Siva A3, Srinivasan M R4, Shalini B5
» doi: 10.31838/ecb/2023.12.3.087

Abstract

Background: Outbreak of SARS-CoV-2 infection is a menace to public health. Among therapeutic targets of Corona virus, the main protease (Mpro), also known as 3-chymotrypsin-like protease (3CLpro), essential for the replication of SARS-CoV-2, has emerged as the one best drug target. Objective: The study is aimed at screening of phytocomponents of Siddha drug, Vishasura Kudineer (VSK) against against SARS-CoV-2 main protease (Mpro) or 3-chymotrypsin-like protease (3CLpro). Methods: Autodock program was used for the molecular docking studies against 3-chymotrypsin-like protease. Results: Nimbin showed highest binding affinity against the target 3 CLpro. Indigotin, Paradol, Nimbin, Khusimol, Geraniol and Licochalcone A reveals maximum of 5 to 6 interactions with the core active amino acid residues present on the 3 CLpro followed by Salicylaldehyde, Piperonylic acid, β-Bisabolene, Genistein and Salannin with the maximum of 3 to 4 interactions. Conclusion: It was concluded that these compounds may exerts promising inhibitory effect against 3 CL pro enzyme.

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