Molecular structure, spectroscopic, Fukui function, RDG, anti-microbial and molecular docking analysis of higher concentration star anise content compound methyl 4-methoxybenzoate-DFT study

Abstract

The work aims to examine Methyl 4-methoxybenzoate (M4MB) molecule by experimental and theoretical spectroscopic investigations and to identify its structural and biological properties. The experimental FT-IR (450–4000 cm−1) and FT-Raman (50–4000cm−1) spectra of the M4MB molecule have been recorded in the solid phase. The UV–Vis spectrum of the M4MB molecule has been recorded in the wavelength range 200–800 nm, and the electronic properties are computed with the TD-DFT method. The 1H and13C NMR spectra of the title compound have been recorded in deuterated methanol (MeOD) and compared with computed data obtained by using gage including atomic orbital (GIAO) method. Natural bond orbital (NBO) analysis interprets the intramolecular contacts of the M4MB molecule. Fukui function and MEP analysis predict the reactive sites of electrophilic and nucleophilic attack for the M4MB molecule. Based on electron density, weak interactions of the molecule are identified with the aid of RDG analysis. The interpreted HOMO and LUMO energies indicate the chemical stability of the molecules. Docking studies have been performed for title molecule using the molecular docking software. In-vitro analysis has been done with fungal and bacterial pathogens, Aspergillus niger and E.Coli.