Computational, Spectroscopic, Hirshfeld surface, Molecular docking and Topological studies on 2-bromo-5-methylpyridine as potent anti-cancer agent

Abstract

2-Bromo-5-methylpyridine (2BMP) has been found to show FTIR and FT-Raman spectra in the 3500-400 cm-1. The density functional theory (DFT/B3LYP) method was applied to determine the structure, frequencies, Raman activities, and infrared intensities of the molecule using 6-311++G(d,p). The study of molecular orbital contributions has been done with the use of the DOS spectrum. Natural bond orbital (NBO) analysis has been used to calculate the stability of a molecule resulting from hyper-conjugative π→π* exchanges and charge delocalisation. Furthermore, the 2BMP's Fukui function, Mulliken charges, and NMR chemical shifts have been examined. Thermodynamic, LOL, and ELF characteristics were investigated topologically in relation to temperature. The binding affinities of breast cancer inhibitors like 1ERE, 1AQU, and 4OAR are found as -5.1, -5.4, and -5.4 Kcal/mol from the docking study. Prescription medications and these affinities are similar. Through ADMET analysis, the degree of drug-likeness in a molecule has been investigated and evaluated.