TITLE:
Molecular Docking and Conceptual DFT-Based Study of Some Potential SARS-CoV-2 Inhibitors
AUTHORS:
Norma Flores-Holguín, Daniel Glossman-Mitnik
KEYWORDS:
SARS-CoV-2, Molecular Docking, DFT, Binding Energy, Conceptual DFT
JOURNAL NAME:
Computational Molecular Bioscience,
Vol.10 No.4,
December
31,
2020
ABSTRACT: Nowadays, the main effort of the scientific community is focused on the search of specific drugs for the inhibition of the Severe Acute Respiratory Syndrome—Coronavirus 2 (SARS-CoV-2), which is responsible for the Coro-navirus Disease 19 or COVID-19. With the same objective in mind, a Molecular Docking study was performed in this work in order to discover information about some antiviral drugs of common use as protease inhibitors. As a complement of this research, a chemical reactivity study of these potential drugs was done with the aim of finding a relationship between the inhibition ability and the chemical reactivity. The results presented in this research constitute one of the first predictions aimed to identify the best potential compounds for this purpose while at the same time verifying the validity of the employed theoretical and computational methodology. By means of the analysis of the number of hydrogen bonds as well as the binding energies coming from the Molecular Docking study, it can be said that Telaprevir, Nelfinavir and Indinavir have the highest probability of success as potential inhibitors of SARS-CoV-2.