Synthesis, structural, DFT, quantum chemical modeling and molecular docking studies of (E)-4-(((5-methylfuran-2-yl)methylene)amino) benzenesulfonamide from 5-methyl-2-furaldehyde and sulfanilamide

Abstract

Schiff base (E)-4-(((5-methylfuran-2-yl)methylene)amino) benzene sulfonamide (5M2FNI) compound was synthesized with coordination of 5-methyl-2-furaldehyde and sulfanilamide. After synthesis, the compound was studied with characterization studies like Infrared, UV–Visible, and FT-Raman. 5M2FNI compound compared with theoretical study consuming DFT with support of Gaussian 09 software package. The Infrared and FT-Raman were subtracted after DFT way and B3LYP/6311++G(d,p) and B3LYP/cc-PVDZ basis set. The electronic spectrum was designed from a TD-DFT system with B3LYP/6311++G(d,p) and B3LYP/cc-PVDZ basis set levels, with IEFPCM solvation model and the solvent is DMSO for both basis sets. The physical properties (ADMET) show an excellent bioactivity score which is 0.55 were calculated from the Swiss ADME online tool. The MD lessons were planned since Auto-dock software and patchdock online server it shows highest binding affinity score is −7.51 kcal/mol and −9.76 kcal/mol interacted with 4Z3D protein. Discovery Studio is used for protein preparation. Wave function like ELF, LOL, ALIE, and RDG shows excellent results is calculated from Multiwfn software.