In silico Screening and Drug-Likeness Prediction of Novel Mannich Base Derivatives containing a Benzimidazole Scaffold
Abstract
The present investigation focuses on the molecular docking analysis of a series of Mannich base derivatives incorporating a benzimidazole scaffold. AutoDock 4.2 was used to assess the binding affinity and interaction profile of these derivatives with the voltage-gated sodium channel (PDB ID: 5EK0), a therapeutic target for novel anticonvulsant agents. The ligand included several benzylamine-substituted Mannich bases, each differing in the nature and position of substituents on the aromatic ring. The docking results revealed binding energy values of - 13.06 kcal/mol (benzylamine), -10.60 kcal/mol (4- methylbenzylamine), -11.51 kcal/mol (4-methoxy benzylamine), -11.80 kcal/mol (4-chlorobenzylamine), -11.30 kcal/mol (2-chlorobenzylamine), -12.58 kcal/mol (4-fluorobenzylamine), -10.87 kcal/mol (3- methoxybenzylamine), -10.06 kcal/mol (3,4- dichlorobenzylamine), -11.74 kcal/mol (4- trifluoromethylbenzylamine) and -9.49 kcal/mol (3,5- bis-trifluoromethylbenzylamine). For comparison, the reference co-crystal ligand (5P2) demonstrated a binding energy of -12.53 kcal/mol. In addition to docking, the drug-likeness and physicochemical parameters of the compounds were predicted using SwissADME. The values, including logP, molar refractivity, topological polar surface area, ClogP, number of rotatable bonds and percentage absorption, were found to fall within the range. Overall, the computational findings indicate that several derivatives, particularly benzylamine, 4- chlorobenzylamine,…
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