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Molecular Modeling Connect

ISSN: 3105-3734
Molecular Modeling Connect
OPEN open-access ACCESS Research Article
https://doi.org/Registering DOI

Volume 3, Article ID: 2026.0020

Molecular Docking and ADME Profiling of N-(Substituted-1,3-benzothiazol-2-yl)benzamide Derivatives as Potential Anticonvulsant Agents

1 Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmaceutical Sciences, Gombe State University, Gombe, Nigeria

2 Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmaceutical Sciences, Ahmadu Bello University, Zaria, Nigeria

3 Department of Pharmacology and Therapeutics, Faculty of Pharmaceutical Sciences, Ahmadu Bello University, Zaria, Nigeria.

4 Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmaceutical Sciences, Kaduna State University, Kaduna, Nigeria

5 Department of Pure and Applied Chemistry, Faculty of Physical Sciences, Kaduna State University, Kaduna, Nigeria

6 Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmaceutical Sciences, Ibrahim Badamasi Babangida University, Lapai, Niger, Nigeria

* Author to whom correspondence should be addressed

Article History

Received: 01 Dec 2025 Accepted: 24 Jul 2026 Available Online: 25 Jul 2026

Abstract

Amides represent a class of organic compounds with a variety of biological potential and anticonvulsant properties.This study aimed to evaluate the pharmacokinetic properties and molecular interactions of 15 N-(substituted-1,3-benzothiazol-2-yl)benzamide derivatives with two key epilepsy-related targets, γ-aminobutyric acid aminotransferase (GABA-AT) and activated open sodium ion channel proteins, in order to assess their potential anticonvulsant activity. Crystal structures of GABA-AT (PDB ID: 1OHW) and the sodium ion channel (PDB ID: 5HVX) were obtained from the RCSB Protein Data Bank. Molecular docking was performed using AutoDock Vina following protein preparation in Chimera v1.11.2. Post-docking analysis was conducted using Chimera and Discovery Studio Visualizer. ADME properties were also predicted. ADME analysis showed high gastrointestinal absorption for all compounds except compound 5. Docking results revealed that seven compounds (Cp1, Cp3, Cp7, Cp10, Cp12, Cp13, and Cp14) exhibited interaction profiles similar to vigabatrin, while three (Cp10, Cp13, and Cp14) aligned with lamotrigine. These compounds demonstrated favorable binding interactions with both targets. The docking analysis suggest that selected N-(substituted-1,3-benzothiazol-2-yl)benzamide derivatives, particularly Cp1, Cp3, Cp7, Cp10, Cp12, Cp13, and Cp14 were identified as the most promising lead candidates, with significant potential for anticonvulsant activity.

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Graphical Abstract

Disclaimer: This is not the final version of the article. Changes may occur when the manuscript is published in its final format.

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