Molecular Structure, Spectroscopic Elucidation (FT-IR, FT-Raman, UV-Visible and NMR) with NBO, ELF, LOL, RDG, Fukui, Drug Likeness and Molecular Docking Analysis on Dimethomorph

Abstract

In the present study, 3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one (dimethomorph) was characterized by spectroscopic investigations employing FT-IR, FT-Raman, UV-Vis and NMR (13 C, 1H) techniques. The optimized geometrical parameters and complete vibrational assignments of frequencies based on Potential Energy Distribution (PED) were determined by using Density Functional Theory (DFT) through the B3LYP with the level of 6-31G(d) basis set and compared with the experimental values. Besides, to gain better insight into structural features of title composite, HOMO-LUMO bandgap energy and electron excitation analysis was obtained. Molecular Electrostatic Potential (MEP) energy surface and Fukui function descriptor using natural atomic analysis charges were employed to investigate the most reactive sites of the title compound. Natural bond orbital analysis (NBO) elucidates the delocalization of charge due to intermolecular interactions. The topological studies (RDG, ELF and LOL). Molecular docking done with antifungal, antiviral and antimicrobial proteins endorses the bioactivity of molecule. Drug likeness factors were calculated to comprehend the biological assets of dimethomorph. The stability of the title compound has been investigated via molecular dynamics simulations (MDS). In-vitro analysis was done with two fungal pathogens, such as Aspergillus niger and Candida albicans.