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Abstract Title:

Screening of phytochemical compounds offor their inhibitory activity on SARS-CoV-2: anstudy.

Abstract Source:

J Biomol Struct Dyn. 2020 Jul 6:1-5. Epub 2020 Jul 6. PMID: 32627715

Abstract Author(s):

S Krupanidhi, K Abraham Peele, T C Venkateswarulu, Vijaya Sai Ayyagari, Md Nazneen Bobby, D John Babu, A Venkata Narayana, G Aishwarya

Article Affiliation:

S Krupanidhi

Abstract:

In the present study, we explored phytochemical constituents ofin terms of its binding affinity targeting the active site pocket of the main protease (3CL pro) of SARS-CoV-2 using molecular docking study and assessed the stability of top docking complex of tinosponone and 3CL pro using molecular dynamics simulations with GROMACS 2020.2 version. Out of 11 curated screened compounds, we found the significant docking score for tinosponone, xanosporic acid, cardiofolioside B, tembetarine and berberine in. Based on the findings of the docking study, it was confirmed that tinosponone is the potent inhibitor of main protease of SARS-CoV-2 with the best binding affinity of -7.7 kcal/mol. Further, ADME along with toxicity analysis was studied to predict the pharmacokinetics and drug-likeness properties of five top hits compounds. The molecular dynamics simulation analysis confirmed the stability of tinosponone and 3CL pro complex with a random mean square deviation (RMSD) value of 0.1 nm. The computer-aided drug design approach proved that the compound tinosponone fromis a potent inhibitor of 3CL main protease of SARS-CoV-2. Further, theand-based testing will be required to confirm its inhibitory effect on SARS-CoV-2. Communicated by Ramaswamy H. Sarma.

Study Type : In Vitro Study

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