Molecular Structure, Spectroscopy, Molecular Docking and ADMET Studies of 2,5-Dimethylbenzaldehyde Semicarbazone as Potent Breast Cancer Agent

The vibrational wavenumbers of 2,5-dimethylbenzaldehyde semicarbazone (DBS) were compared using the DFT-B3LYP/6-311++G(d,p) method after the FTIR and FT-Raman spectra were measured in the ranges of 4000-400 cm-1 and 4000-0 cm-1, respectively. The computed and experimental XRD results were compared with the optimized geometries. The energy gap between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) as well as the molecule electrostatic potentials (MEP) has been illustrated using charge density distributions indicative of the biological response. The absorption spectra were generated using time-dependent density functional theory calculations on the same basis set. An investigation of natural bonds has revealed strong electron delocalization whereas the electrical properties of the molecule have been elucidated using the Fukui function and Mulliken charge analysis. Molecular orbital contributions were investigated using densities of states (DOS) spectrum. The docking investigation, which was conducted against the protein 1AQU associated with breast cancer revealed that the largest binding energy was -8.3 kcal/mol. To assess the drug-likeness of the compound, an ADMET analysis has also been conducted and examined. Novel insights on the molecular structure will become possible as a result of these theoretical findings.