Spectroscopic and electronic profiling of 2-amino-5-bromo-3-methylpyridine: a promising scaffold against anticancer activity

2-Amino-5-bromo-3-methylpyridine (2a5b3mp) is containing pyridines which has bioactivities essential in need of coordination chemistry. Experimental and theoretical analysis of 2a5b3mp was carried out to understand the structural and biological activity of the compound. Stable molecular structures of 2a5b3mp were found, and the geometrical variables were depicted using density functional theory, a popular approach for electronic structure computation. The structure is spectroscopically characterized using FT-IR and FT-RAMAN methods. Various solvents were utilized to record the UV–visible spectra of 2a5b3mp, and electronic characteristics, including HOMO-LUMO energies, were measured. Software packages Multiwfn 3.7 and Multiwfn 3.8 are used to provide a thorough topological study of 2a5b3mp. Natural bond orbital study was also performed. Molecular docking research shows that the inhibitory nature of 2a5b3mp with 6VFI protein functions as an anti-cancer agent. Anti-inflammatory activity was obtained as well.