Experimental Spectroscopic, DFT, Molecular Docking, and Molecular Dynamics Simulation Investigations on m-Phenylenediamine (Monomer and Trimer)

Abstract

The DFT approach has studied experimental spectroscopic molecular docking simulations of m-Phenylenediamine (m-PD) with quantum calculations. A molecular dynamics simulation is used to explore biomolecular stability. VEDA successfully carried out complete tasks for the distribution of potential energy. ¹H-NMR and ¹³C-NMR shifts were assessed by the GIAO method, and results were compared with experimental spectra. TDDFT method and PCM solvent model were used to analyze electronic properties such as UV-Vis (in the gas phase, ethanol, and DMSO) and compared with the experimental UV-Vis spectra. The HOMO/LUMO energy results emphasize adequate charge transfer within the molecule. The electron excitation analysis was completed. Studies of donor-acceptor connections were performed using NBO analysis. The MEP surface analysis was carried out to show the charge distribution in the molecule. The degree of relative localization of electrons was analyzed using the ELF diagram. The Fukui functional analysis to find probable sites of attack by various substituents. Hirshfeld surface showed m-PD was stabilized primarily by forming H–H/H–N/C–H contacts. Biological studies like molecular docking were done with eight different receptors to find the best ligand-protein interactions. Molecular Dynamic Simulation was used to calculate the binding free energy of complex and to validate the inhibitory potency. This study helps in understanding the structural properties of compounds which in turn aids in elucidating the mechanism of a chemical reaction and helps in designing new reactions and catalysts. The main objective is to study structures and their properties by simulating chemical systems to provide accurate, reliable, and comprehensive data at an atomic level.

Keywords:

• DFT
• molecular docking
• molecular dynamic simulation
• Hirshfeld surface
• MEP

Acknowledgments

We acknowledge Dr. B. R. Ambedkar University, Agra, India for the necessary infrastructure and facilities, IIT Kanpur, for recording FT-IR, UV-Vis, and NMR spectrum.

Disclosure statement

No potential conflict of interest was reported by the author(s).