Abstract

MULTI-TARGET APPROACH TO IDENTIFY PROMISING POTENTIALS FOR SARS-COV2

K. Akila*, R. Venkatesh, S. Kanishkanth and P. Harimithra

ABSTRACT

COVID-19 has emerged as an increasingly serious global health issue, affecting every section of the population in a particular way. Current situation invigorated researchers to look for potent targets, development, and repurposing of conventional therapeutic drugs and plant- based drugs. The number of proteins involved in the disease, the NSP10, NSP15 and RdRp (RNA dependent RNA polymerase) was selected for the study, which plays a key role in viral RNA replication and other important functions in SARS – CoV2. In this study, plant-based drug components were selected based on the literature study and docked with NSP10, NSP15, and RdRp using in silico molecular docking approach to finding the best lead molecule. Binding affinities between NSP10, NSP15, and RdRp(RNA dependent RNA polymerase) and drug molecules were determined using autodock vina. Ligplot and PyMOL were used for visualization of docking between interacting residues with the ligand and receptor. Screening of 8 compounds that rendered high binding affinity for NSP10, NSP15 and RdRp(RNA dependent RNA polymerase) target molecule. Out of 8 compounds, 2 compounds namely Kaempferol and Scutellarein had a highest binding affinity. Moreover, several hydrophobic interactions and hydrogen bonding between these 2 compounds of NSP10 and NSP15 and RdRp (RNA dependent RNA polymerase) active site were observed. In silico analysis postulated the potential of conventional plant-based antiviral drugs in treatment of COVID-19. However, these finding may be further supported by experimental data for its possible clinical application in present scenario or approach.

Keywords: SARS – CoV2, COVID-19, NSP10, NSP15 and RdRp, Autodock Vina.