Molecular Docking, Natural bond orbital analysis, Quantum Theory of Atoms-In-Molecules, Electronic and vibrational studied of 2-chloro-N-(p-tolyl) propanamide (Potential Inhibitors) for COVID-19 Protease

Abstract

In ongoing research, we have performed a complete quantum chemical analysis of 2-chloro-N-(p-tolyl)propanamide by using a combination of DFT/B3LYP and 6-311G(d,p) basis set. The calculated structural parameters of the title molecule have been well-matched with the experimental result. The non-bonding interactions of the title molecule have been calculated by Quantum theory of Atoms in molecule analysis (QTAIM). Vibrational analysis of the title molecule has been calculated on the optimized geometry of the title molecule. Electronic property of the title molecule has been calculated with the help of Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO), and Molecular electronic surface plot (MESP) plot. The Time dependent density functional theory (TDDFT) of the title molecule has been calculated by using same-level theory. The docking of title molecule with 6LU7 protein suggests that the title molecule has a good potential for medicinal use for COVID-19.