MOLECULAR DOCKING STUDY OF ACYCLOVIR AND ITS DERIVATIVES AS POTENT INHIBITORS IN NOVEL COVID-19Abstract
Novel coronavirus (nCovid-19) is a recent emerging, dangerous pathogen that has shaken the whole world. Present therapeutic strategies to deals with this infectious disease are only supportive. The discovery of a new drug within a short period of time is a great task. Structure predictions of several proteins associated with SARS-CoV-2, the virus that causes COVID-19, was made possible by Genomics. Docking is a computational method used in present days to identify a hit molecule by measuring the binding ability of molecular drugs within the binding pocket of the macromolecular target. In this study, we have selected five ligand molecules which are currently used as antiviral agents. The drugs selected are, namely, Acyclovir, Ganciclovir, Penciclovir, Valaciclovir, and deoxyguanosine. The protein with PDB id 6LU7 was retrieved from the protein data bank for the docking procedure. The 2D plot of interactions was obtained using discovery studio visualizer software, and energy calculations were done by summing up van der Waals, electrostatic, and Hydrogen bonding interactions. Acyclovir and its derivatives are found to be potential against nCovid-19 through molecular docking studies using iGEMDOCK. The scores obtained from the computational analysis indicated the best result for the antiviral drug, Ganciclovir, with a docking score of -96.21Kcal/mol.
B. Arunkumar, A. Fernandez *, S. P. Laila and A. S. Nair
Department of Chemistry, College of Engineering Trivandrum, Thiruvananthapuram, Kerala, India.
15 April 2020
14 August 2020
23 August 2020
01 September 2020