DFT Computational Studies, Spectroscopic (UV–Vis, IR, NMR), In Silico Molecular Docking and ADME Study of 3-(3-Methylpyridin-2-yl)-5-phenyl-1,2,4-oxadiazole

Abstract

In the current research, we used experimental and computational methods to examine the structural, electronic, chemical, and biological behavior of 3-(3-methylpyridin-2-yl)-5-phenyl-1,2,4-oxadiazole (MPPO). FT-IR, 1H NMR, and 13C NMR spectral techniques were used to characterize the MPPO compound. Using Gaussian, Swiss ADME, and PyRx software, computational research was carried out. Bond lengths and bond angles were investigated. The energy band gap of the MPPO compound, according to the FMO analysis, is 4.94 eV. The evaluation of the chemical behavior involved a discussion of various global reactivity descriptors. The position of the charge density was examined by analyzing the MESP and Mulliken charges. The correlation between experimental and computed UV–Vis spectra revealed crucial details about the electronic band allocations. The same method was used to assign vibrations by comparing scaled and experimental wavenumbers. Moreover, spectral allocations for 1H and 13C NMR were established. S. aureus and E. coli were used as bacterial strains for antibacterial studies, whereas C. albicans was used as a fungal species for antifungal studies. It was found that MPPO effectively combats S. aureus bacteria. The radical scavenging activity demonstrated that MPPO is an effective DPPH scavenger. A favorable binding affinity of -8.2 kcal/mol was suggested by an in silico molecular docking analysis of the MPPO. MPPO compound was found to have favorable pharmacological characteristics based on its physicochemical properties, lipophilicity, water solubility, pharmacokinetic , and drug similarity matching studies.