Abstract

STUDY OF COMPUTER BASED MOLECULAR DOCKING OF CASSIA FISTULA LEAVES

S. B. Ketkale*, S. J. Nitturkar and M. M. Inamdar

ABSTRACT

Aim of present study is to learn the new approaches in the field of computational Chemistry. We studied here Comparative preliminary photochemical screening test of the ethanol extract and aqueous extract of leaves of Cassia fistula obtained by cold maceration process. These study antibacterial assay was performed with the help of cup plate method for ethanolic and aqueous extract. Further molecular docking is carried out for the phytoconstituents of cassia fistula and viral protein. This study helps to investigate novel use of existing molecules. As the cassia has well reported anticancerr, antibacterial, hepatoprotective, antidiabetic activities we reported by the antibacterial assay with ciprofloxacin as standard. For molecular docking we selected viral proteins such as spike protein (7BZ5) and main protease (7BUY) in COVID-19 virus. We used a docking technique to illustrate theinteraction between the main viral protease and selected phytoconstituents. This enzyme represents one of the most critical targets for the antiviral pharmacological actions against COVID-19. It is essential for the virus due to its proteolysis processing of polyproteins. This enzyme is an attractive target because of its vital role in polyproteins processing that are translated from the viral RNA. In silico study showed a good interaction between the Epicatecin and Luteolin and the main protease (7BUY) with a good score.

Keywords: Yellow Shower, Molecular Docking, Viral Protein, Flavanoides, Antiviral, Antibacterial.