MOLECULAR DRUG DISCOVERY OF POTENTIAL INHIBITOR OF COVID–19 USING SEVERAL MEDICINAL PLANT INGREDIENTS: A PROMISING THERAPY FOR VIRAL DISEASE

Abstract

This research article aims to investigate the compounds of apigenine--7--glucoside, catechin, demethoxycurcumine, kaempferol, naringenin, oleuropein and quercetin extracted from \textit{Goji berries, Green tea, Turmeric, Chinese cabbage, Citrus fruit, Olive} and \textit{Chili pepper}, respectively, as a probable anti pandemic Covid19 receptor derived from medicinal plants. The physicochemical properties including heat of formation, Gibbs free energy, electronic energy, charge distribution have been evaluated for the active sites of natural drugs which can be proposed for Covid19 treatment. These phytochemicals can be attached to the active site of the database amino acids fragment of Tyr160--Met161--His162 as the selective zone of the Covid19 due to formation of hydrogen bonding. The theoretical calculations were done at various levels of theory to gain was more accurate equilibrium geometrical results, and IR spectral data for each of the complex proposed drugs of N--terminal or O--terminal auto--cleavage substrate were individually determined to elucidate the structural flexibility and substrate binding of seven medicinal plants jointed to active site of Covid19 molecule. A comparison of these structures with two configurations provides new insights for the design of substrate--based anti--targeting Covid19. This indicates a feasible model for designing wide--spectrum of anti--Covid19 drugs. The structure-based optimization of these structures has yielded two more efficacious lead compounds, N and O atoms through forming the hydrogen bonding with potent anti--Covid19