ASSESSMENT OF SOME NATURAL BIOACTIVE COMPOUNDS FOR INHIBITORY ACTIVITY AGAINST NOVEL COVID-19: A COMPUTATIONAL STUDY

COVID-19 is a new coronavirus originated from Wuhan, China. In 2019. Twenty eight natural bioactive compounds (namely Amentoflavone, Apigenin, Bilobalide, Bilobetin, Catechin, Epigallocatechin, Fustin, Gallocatechin, Ginkgetin, Ginkgolide A, Ginkgolide B, Ginkgolide C, Glycitein, Isoginkgetin, Isorhamnetin, Kaempferol, Luteolin, Myricetin, Nobiletin, Procyanidin, Quercetin, Quercitrin, Rutin, Sciadopitysin, Tamarixetin, Ginkgolide J, Ginkgolide M, and Ginkgolide K) are selected for computational theoretical calculations of molecular docking with crestal structure of COVID-19 Main Protease 6LU7 and COVID-19 chymotrypsin-like protease Kinase- 2GTB. Lipinski's rule of five for drug likeness is applied to consider bioactive molecule as potential drug molecule. The interaction study is carried to assess to deactivate progression of COVID-19 using Auto Dock (4.2). Calculations are carried out on efficient shape-based search lemarckian genetic algorithm principle and a score base function. The binding energies are found between -5.59 to -1.75 in COVID-19 Main Protease 6LU7 and between -6.35 to -2.08 in chymotrypsin-like Protease 2GBT. Results from calculated data reveal that there is hydrogen bonding, electrostatic and vanderwaals are possible types of interactions. This data can help in identify best antiviral drug and consider some of the natural bioactive molecules as food supplements for development of inhibitor in the treatment of covid-19 stains.