4-Bromobenzene Sulfonate Derivatives: Synthesis, Characterization, DFT and Molecular Docking Study

Abstract

4-bromobenzenesulfonate derivatives (I and II) were prepared and characterized by FTIR and NMR spectroscopic methods and density functional theory. Acceptable deviations were found where the scaled vibrational frequencies at B3LYP/6-311++G(d,p) were found to coincide with the experimentally observed values. Optimized molecular structures, UV-Vis and NLO properties were obtained for the compounds. The stability of the molecules arising from hyper conjugative interactions and charge delocalization has been analyzed using Natural Bond Orbital (NBO) analysis. The calculated HOMO and LUMO energies indicated that charge transfer occurred within the molecules.  This study investigated the interactions between two synthesized compounds, I and II, and four receptor proteins: EGFR, VEGFR1, acetylcholinesterase, and Leishmania infantum trypanothione reductase. Molecular docking analysis was performed to evaluate binding energies and inhibition constants, revealing key interactions that provide insights into the therapeutic potential of the compounds.