Synthesis, Electronic Structure, UV–Vis, Wave Function, and Molecular Docking Studies of Schiff Base (Z)-N-(Thiazol-2-yl)-4-((Thiophene-2-ylmethylene)Amino)Benzenesulfonamide

Abstract

The (Z)-N-(thiazol-2-yl)-4-((thiophene-2-ylmethylene)amino)benzenesulfonamide (TH2TH) were synthesized. The geometry was optimized by density functional theory (DFT) method. The titled compound week interaction and main binding areas confirmed by topological analysis. The simulated UV–Vis spectrum was calculated by TD-DFT method using IEFPCM solvation model. The HOMO-LUMO, molecular electrostatic potential, and nonlinear optical properties were carried out in the DFT method using gas phase. The pharmacological properties and toxicity were carried out using Swiss-ADME online tools, this result shows titled compound good drug-likeness properties. The molecular docking done using autodock software, against 5LOF protein.

Keywords:

• Synthesis
• DFT
• NMR
• molecular docking
• wave function

Acknowledgments

RT thanks Royal Society of Chemistry, London for support through Research Fund grant with number R21-6353238377. SEAGrid (http:www.seagrid.org) is acknowledged for computational resources and services for the selected results used in this publication.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by Royal Society of Chemistry, London through Research Fund grant with number R21-6353238377.