Molecular docking and dynamic simulation of Olea europaea and Curcuma Longa compounds as potential drug agents for targeting Main-Protease of SARS-nCoV2

One of the main reasons of rapidly growing cases of COVID-19 pandemic is the unavailability of approved therapeutic agents. Therefore, it is urgently required to find out the best drug by all means. Aim of the current study is to test the anti-viral drug potential of many of the available olive and turmeric compounds that can be used as potential inhibitors against one of the target proteins of SARS-nCoV2 named Main protease (Mpro/3CLpro). Molecular docking of thirty olive and turmeric compounds with target protein was performed using Molecular Operating Environment (MOE) software, out of these 19 ligands were selected for redocking using PyRx to validate MOE results and to determine the best ligand-protein interaction energies. Molecular dynamics simulation was performed on best 7 docked complexes by NAMD/VMD to determine the stability of the ligand-protein complex. Out of the thirty drug agents, 6 ligands do not follow the Lipinski rule of drug likeliness by violating two or more rules while remaining 24 obey the rules and included for the downstream analysis. We found that Demethyloleoeuropein, Oleuropein, Rutin, Neuzhenide, Luteolin-7-rutinoside, Curcumin and Tetrehydrocurcumin gave best docking score and form much stable complexes during simulation. Our predictions suggest that these ligands have the potential inhibitory effects on Mpro of SARS-nCoV2, so, these herbal plants would be helpful in harnessing COVID-19 infection as home remedy with no serious known side effects. Further, in-vivo experimental studies are needed to validate the inhibitory properties of these compounds against the current and other target proteins in SARS-nCoV2.