Evaluation of Drug Candidature of some Benzimidazole Derivatives as Biotin Carboxylase Inhibitors: Molecular docking and Insilico studies

Abstract

A series of mannich bases of 1, 2-disubstituted benzimidazole derivatives were designed and optimized with Auto Dock 4.2 to investigate the interaction between the target compounds and the amino acid residues of Biotin Carboxylase. Molecular descriptor properties were predicted by Molinspiration software. The free energies of binding and inhibition constants (Ki) of the docked ligands were calculated by the Lamarckian Genetic Algorithm (LGA). Among all the designed compounds, the compound 4e and 6d showed more binding energy-8.85 and-8.56 kcal/mol respectively when compared with the binding energy of the standard drug Mebendazole (−7.24 kcal/mol). Whereas the remaining compounds showed the binding energy in the range between-3.09 to-6.61 kcal/mol. These values suggested that the designed benzimidazole derivatives 4e and 6d are an excellent inhibitor of Biotin Carboxylase.