Deciphering the molecular complexity: Employing density functional theory to probe 2-aminopyridinium 4-methyl benzene sulfonate elucidates synthesis methodologies, spectroscopic trends, reactivity patterns, molecular dynamics, and antibacterial properties

Harnessing computational modeling with density functional theory (DFT) and the B3LYP functional, delved into molecular geometry, harmonic spectra, and vibrational spectra for 2-aminopyridinium 4-methylbenzene sulfonate (2AP4MBS). Leveraging VEDA software to conduct a detailed investigation into oscillation spectra, particularly focusing on both quantitative and qualitative facets of infrared (IR) and Raman spectra. Our work also explored natural bonding orbitals, Fukui analysis, RDG analysis, and net Mulliken charge calculations, hinting at potential charge transfer within the molecule. Experimental validation of UV-Vis spectroscopic analyses was conducted. Electron density homology surface mapping via electrostatic potential interface (ESP) revealed insights into size, shape, charge density distribution, and reactivity sites. Topological features were elucidated through ELF and LOL maps.Docking simulations shed light on binding energy and interactions with peptide molecules, offering potential pharmaceutical applications following Lipinski criteria and ADMET framework assessments.