Screening of potential inhibitors for COVID-19 main protease from phytoconstituents of Tectona grandis Linn: application of molecular modeling studies

Abstract The recent outbreak of novel coronavirus disease, COVID‐19 has created a threat to human population across the world. The unavailability of specific therapeutics and vaccines, demands the sincere efforts in this direction. Main Proteases of this novel Coronavirus (SARS‐CoV‐2) play critical role during the disease propagation, and hence represents a crucial target for the drug discovery. Reported phytoconstituents of T. grandis Linn were prepared for docking evaluation. The current objective of the study is to identify some naturally occurring product from Tectona grandis Linn. and evaluate its binding activity against COVID‐19 Major protease as novel Coronavirus (SARS‐CoV‐2) target through in silico docking studies. The study results showed that all the selected phytoconstituents showed binding energy ranging between -7.723 to -1.524 kcal/mol. Barleriaquinone-I exhibited highest binding affinity ‐7.723 Kcal/mol and strong, stable interactions with the amino acid residues present on the active site of COVID‐19 Main Protease. Our findings suggest that these phytoconstituents molecules can be used as potential inhibitors against COVID‐19 Main Protease. However, further investigation and validation of these inhibitors against SARS‐CoV‐2 are needed to claim their candidacy for clinical trials