Synthesis, structural, computational, electronic spectra, wave function properties and molecular docking studies of (Z)-4-(((5-methylfuran-2-yl)methylene)amino)-N-(thiazol-2-yl)benzenesulfonamide

Abstract

The (Z)-4-(((5-methylfuran-2-yl) methylene)amino)-N -(thiazol-2-yl) benzene sulfonamide (5M2FTH) was synthesized and characterized by the Infrared, UV–Visible, and NMR analysis. Using density functional theory, the current work is a set of theoretical studies on 5M2FTH. The compound molecular structure and geometry were defined using DFT. Topological studies, like ELF, LOL, ALIE, and RDG studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. UV spectra was simulated using TD-DFT with implicit solvation model. The HOMO-LUMO, MEP, and NLO properties were carried out in the gas phase. The NBO calculations are used to study how charges move between and within the molecule and stability of this molecule. Pharmacological analysis was performed using Swiss-ADME and found that the compound is a potential drug candidate. PASS analysis revealed that the molecule can show antiparasitic properties which is confirmed by molecular docking against the target protein.