Experimental and theoretical studies on a new sulfonamide derivative and its copper complex: Synthesis, FT-IR, NMR, DFT, molecular docking and in silico investigations

Abstract

Sulfonamide and its derivatives are important antibacterial and antimicrobial agents in treating infections. In this study, a new sulfonamide derivative and its Cu(II) complex were produced and characterized due to their biological and medical importance. The structures of the produced compounds were elucidated using CHNS elemental analysis, spectroscopic techniques (FT-IR, NMR), and quantum chemical calculations. Vibrational modes, molecular electrostatic potential maps, and HOMO-LUMO analyses were performed for each compound. Important reactive descriptors of compounds were calculated, and the effects of solvent media on these parameters were revealed. In addition, drug-likeness, ADME, toxicity, molecular docking, and activity results of carbonic anhydrase, important parameters for biological and medical investigations, were determined.