In silico screening of some naturally occurring bioactive compounds predicts potential inhibitors against SARS-COV-2 (COVID-19) protease

The reports pertaining to the mitigation and treatment of COVID-19 pandemic are still lacking. Compatibility natural products availability modern computational techniques motivated us carry out In Silico investigations on some bioactive compounds reportedly found in fruits leaves Anthocephalus Cadamba commonly known as Kadam or Kadamb Tree, aiming predict potential inhibitors against aforesaid virus. Having modeled ground state ligand structure nine applying density functional theory at B3LYP/631+G (d, p) level, we have performed their molecular docking with SARS-COV-2 protease calculate binding affinity well screen S-protein site during ligand-protein interactions. Out these studied naturally occurring compounds; Oleanic Acid has been appeared be a inhibitor for followed by Ursolic Acid, Iso-Vallesiachotamine, Vallesiachotamine, Cadambine, Vincosamide-N-Oxide, Isodihydroamino-cadambine, Pentyle Ester Chlorogenic D-Myo-Inositol. Hence, structural analogs may explored an anti-COVID-19 drug agents. solubility solvent-effect related phytochemicals point concern. vivo proposed invited designing developing medicine/vaccine pandemic.