Experimental Spectroscopic and Computational Studies on A New Synthesized Sulfisoxazole Derivative; Molecular Docking, Drug-likeness, ADME, Toxicity Predictions and Carbonic Anhydrase II Activity Investigations

Abstract

In this paper, 5-Dimethylamino-2-hydroxy-3-methoxy benzaldehyde sulfisoxazole (5DHMS) and Cu(5DHMS)2 compounds have been synthesized. The molecular structure characterizations were performed using experimental and computational methods. In the experimental part of the study, CHNS, FT-IR, NMR, TGA, and LC-MS analysis techniques were used. In the theoretical part, Density Functional Theory (DFT) was selected for the calculation level. Firstly, optimized structures were obtained from the predicted 3D structures. Vibrational modes were calculated using the optimized structures of the compounds. The vibrational modes of each compound were analyzed in detail using potential energy distribution (PED). Molecular electrostatic potential and HOMO-LUMO maps were drawn. Global chemical reactivity descriptors of compounds were determined. Moreover, the solvent media effects on chemical reactivity descriptors were revealed in detail. Protein-ligand interactions with the target receptor carbonic anhydrase II enzyme were performed. In addition, some important biological activity parameters such as drug-likeness, toxicity, and ADME predictions were examined in silico.