Substituted Pyrimidine-Sulfonamide Derivatives: Computational, Synthesis, Characterization, Anti-bacterial, MTT and Molecular Docking Assessment

Abstract

A series of 4-[2-Amino-6-(3, 4, 5-substituted-phenyl) pyrimidin-4-yl]benzenesulfonamide (1-6) was designed and assessed for bioactivity score and physicochemical analysis. All derivatives (1-6), possessed a very good bioactivity score and followed Lipinski's rule of five. Synthesis, structural confirmation, and antibacterial therapeutic assessment were performed, and the findings displayed a very good agreement between the computational and antibacterial findings. Besides, this MTT assay was also carried out against HepG2 cells and represented that more than 95 % of the cells' viability at 3.125 µM was estimated for all members of the series (1-6). The synthesized compounds (1-6) were screened for molecular docking analysis against the receptor L-glutamine: D-fructose-6-phosphate amidotransferase (Glc-N-6P). The findings portrayed that all the compounds possessed minimum binding energy and acted as very good inhibitors of GlcN-6P.