Synthesis, computational, molecular docking studies and photophysical properties of (Z)-N-(pyrimidin-2-yl)-4-(thiophen-2-ylmethylene)amino) benzenesulfonamide

• Published in: Journal of the Indian Chemical Society Vol. 100; no. 1; p. 100835
• Main Authors: Thilagavathi, G., Jayachitra, R., Kanagavalli, A., N, Elangovan, Sirajunnisa, A., S, Sowrirajan, Thomas, Renjith
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.01.2023
• Subjects: DFT; Molecular docking; Schiff base; Spectral and structural; Topological; Schiff base; Topological; DFT; Molecular docking; Spectral and structural
• ISSN: 0019-4522
• DOI: 10.1016/j.jics.2022.100835

The (Z)-N-(pyrimidin-2-yl)-4-(thiophen-2-ylmethylene)amino) benzenesulfonamide (TH2DA) were 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 TH2DA. 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. Using the IEFPCM solvation model were used to study the calculated UV–Visible spectrum. 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. A pharmacological analysis is done using online tool like Swiss-ADME, to see if the molecule could be potential drug candidate; this evaluation looks at the drug-likeness, ADME and eco-friendly toxicity properties of the TH2DA molecule. Auto-dock suite and Discovery studio Visualizer are used to do molecular docking studies. [Display omitted] •Z)-N-(pyrimidin-2-yl)-4-(thiophen-2-ylmethylene)amino) benzenesulfonamide synthesized.•Detailed FTIR, 1HNMR, 13CNMR and UV–Visible reported.•Electronic structure studied using DFT.•LOL, NCI, ALIE and ELF studied.