POTENTIAL OF PLECTRANTHUS AMBOINICUS AND OCIMUM SANCTUM PHYTOCONSTITUENTS AS ANTIVIRAL AGENTS AGAINST SARS-COV-2: AN IN-SILICO INVESTIGATION

Background: The infectious disease, COVID-19, caused by SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2), is hardly showing signs of waning as it is still ongoing as a pandemic. Objective: To figure out potential leads from Ocimum sanctum and Plectranthus amboinicus’s phytoconstituents against SARS-CoV-2. Methodology: Selected phytoconstituents of O. sanctum and P. amboinicus were targeted on the PDB protein sequences of SARS-CoV-2 like 6W02, 4M0W, and 7T9L and were subjected to docking simulations using Pymol and the Autodock Vina tool of version 1.5.6. Hydrogen bond interactions and the amino acid residues of the targeted protein sequences were analyzed. ADME and drug-likeness predictions of the best dock-scored phytochemicals were further screened using the online tool molinspiration. Result: Out of 14 phytochemicals, only 9 had significant interactive profiles, of which Carvacrol, Eugenol, Apigenin, Luteolin, and Rosmarinic acid could potentially inhibit the targets of coronavirus. Only these five chemicals obey the ADME limitations and drug-likeness LogP values. Apigenin and Rosmarinic acid had better interactions at the active site of all three protein targets. Conclusion: The phytoconstituents from O. sanctum and P. amboinicus are substantiated as potential leads for drug discovery against COVID-19 through an in-silico approach. Further lead optimization for drug discovery with these phytoconstituents of the aforementioned plant resources is necessary.