Screening of phytochemical compounds ofTinospora cordifoliafor their inhibitory activity on SARS-CoV-2: anin silicostudy

In the present study, we explored phytochemical constituents ofTinospora cordifoliain 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 inTinospora cordifolia. 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 fromT. cordifoliais a potent inhibitor of 3CL main protease of SARS-CoV-2. Further, thein vitroandin vivo-based testing will be required to confirm its inhibitory effect on SARS-CoV-2. Communicated by Ramaswamy H. Sarma

Automated summary

The study investigated the phytochemical constituents of Tinospora cordifolia targeting the main protease of SARS-CoV-2, identifying tinosponone as a potent inhibitor with excellent binding affinity. Molecular dynamics simulations confirmed the stability of the tinosponone and 3CL pro complex, suggesting its potential as a drug candidate for SARS-CoV-2.