In-silico screening of Kamini plant (Murraya paniculata) against RNA Dependent RNA Polymerase (RDRP) of SARS-CoV-2

To identify potential inhibitors of the RNA-dependent RNA polymerase (RDRP) involved in coronavirus replication, a computational study was performed. 50 compounds from the Kamini plant (Murraya paniculata) were docked against the RDRP. The top five compounds had binding energies ranging from -7.4 kJ/mol to -6.8 kJ/mol. One compound (Trans-Muurola-4(14),5-Diene) was chosen after ADME study due to its favorable pharmacokinetic characteristics. Using molecular dynamics simulations, the stability of the protein-ligand complex was calculated in a solvent environment. This study suggests that further investigation of this compound is warranted in the wet lab, preclinical, and clinical trials.