In-Silico and Drug Likeliness Prediction of Some New Mannich Bases with Benzimidazole based Derivatives

Abstract

The present study involves the molecular docking analysis of Mannich bases of 2-substituted benzimidazole derivatives. A series of Mannich bases were optimized with Autodock 4.2 to investigate the interaction between the target ligand and the amino acid residues of 5EK0 (voltage-gated sodium channel), which is an attractive target for the discovery of a novel anticonvulsant drug. The binding energy values of benzylamine substituted Mannich base are benzylamine, 4-methyl benzylamine, 4-methoxybenzylamine, 4-chlorobenzylamine, 2-chlorobenzylamine, 4-fluorobenzylamine, 3-methoxybenzylamine, 3,4-dichlorobenzylamine, 4-trifluoro methyl benzylamine, and 3,5 bistrifluoromethyl benzylamine derivatives were found to be -12.98 kCal/mol, -10.58kCal/mol, -10.94kCal/mol, -12.04kCal/mol, -11.56kCal/mol, -11.32kCal/mol, -12.19kCal/mol, -11.37kCal/mol, -10.65kCal/mol, -9.53kCal/mol, and -12.53kCal/mol respectively. The reference standard co-crystal 5P2 was found to be -12.53kCal/mol. The molecular properties of logP, Molar refractivity, Topological polar surface area, C log P, number of rotatable bonds, and percentage absorbance were predicted by Swiss ADME online software. The designed compounds suggest acceptable molecular properties and binding energy. The highest binding energy was observed in benzylamine substituted Mannich base, 4-chlorobenzylamine, and 3-methoxybenzylamine substituted Mannich bases, which can be used as a potential anticonvulsant compound.