Synthesis and molecular docking studies of 1,2 disubstituted benzimidazole analogues with 4KFG and 3MDV as target proteins.

A series of newfangled benzimidazole-1-yl-1-(4-chlorophenyl)propan-1-one hybrids were designed and synthesized in good to excellent yield via classical Mannich base reaction. Molecular docking studies were operated utilizing AutoDock Vina software for antimicrobial potential. DNA gyrase B (PDB id: 4KFG) and clotrimazole complexed with cytochrome P45046A1 (PDB id: 3MDV) were chosen targets for antibacterial and antifungal activity respectively. Major amino acids involved in the interaction were PHE-407, GLN-203, ALA-202. Binding affinity of the designed derivatives was the criteria for selection of target molecules for synthesis. Derivatives were synthesized via Mannich base reaction after molecular docking studies and reaction was observed by TLC. Characterization of prepared molecules was done by IR, NMR and Mass spectral techniques. Amid the designed integrated hybrids 6a and 6d with electron withdrawing group chloro and floro respectively at para position of aromatic ring were splendid molecules with good binding affinity against target proteins for antimicrobial potential in comparison to internal ligands. [ABSTRACT FROM AUTHOR]