Spectroscopic characterization, molecular docking, and in vitro antibacterial activity of 4-(methyl sulfonyl) benzaldehyde: A DFT approach

FT-IR, FT-Raman and UV–Vis spectra of antibacterial interest compound 4- (methyl sulfonyl) benzaldehyde (MSB) have been recorded and analyzed both theoretical as well as experimental. The optimized geometry, bonding features and harmonic vibrational frequencies of MSB have been investigated with the help of B3LYP density functional theory (DFT) method at 6–311++G** basis set. The evidence for the charge transfer interactions is provided by simultaneous activation of C-C stretching modes 8a, 19a, and 19b in IR and Raman. The electronic transitions observed in the UV-visible spectrum measured experimentally were assigned using the TD-DFT approach. Furthermore, the molecular electrostatic potential and Mullikan charge distribution were investigated in order to determine the compound's most reactive sites. The in vitro antibacterial activity of MSB was investigated against bacterial strains of E. coli ATCC 25,922 and S. aureus ATCC 25,923. Molecular docking was performed to rationalize the probable mode of action, binding affinity, and orientation of the molecules at the active site of E. coli protein. In addition, in silico process was used for the estimation of ADME parameters of MSB.