DFT Calculations of 2,5-Diphenyl Furan against SARS-CoV-2 Mpro based on Molecular Docking Approach

S. Jeyavijayan1,*,, M. Ramuthai1, and Palani Murugan2,

1Department of Physics, Kalasalingam Academy of Research and Education, Krishnankoil-626126, India

2Department of Physics, Dr. B.R. Ambedkar Institute of Technology, Port Blair-744103, Andaman & Nicobar Islands, India

*Corresponding author: E-mail: sjeyavijayan@gmail.com

Abstract

FTIR, FT-Raman and density functional theory (DFT) studies of 2,5-diphenyl furan (DPF) has been carried out to interpret the molecular structure, vibrational frequencies and its intensities. From the estimation, we obtained the HOMO-LUMO energy gap as 2.7113 eV, which is clearly significant the charge transfer occurs within the molecule. The intramolecular interaction and delocalization of the charges has been studied using NBO analysis. In addition, molecular electrostatic potential (MEP) calculations were also performed. The hydrogen bond interactions and binding energy of 2,5-diphenyl furan were estimated using molecular docking studies. The docking investigation was carried out to confirm the repressive nature of title molecule against SARS-CoV-2 main protease (Mpro) proteins.

Keywords

Density functional theory, 2,5-Diphenyl furan, SARS-CoV-2 Mpro, Molecular docking.

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