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<p>Benzimidazole derivatives are privileged heterocyclic scaffolds with broad-spectrum pharmacological activities, notably antitubercular and antibacterial. In particular, 1,2-disubstituted benzimidazoles have emerged as potent bioactive candidates due to their unique structural features and target specificity. In this study, fifty novel 1,2-disubstituted benzimidazole derivatives were computationally screened against Mycobacterium tuberculosis cell division protein FtsZ (PDB ID: 2Q1Y, GTP-γ-S complex) using AutoDock Vina v1.5.6. Docking poses were analyzed via PyMOL and Discovery Studio Visualizer to elucidate key binding interactions. Pharmacokinetic evaluation through SwissADME was performed to predict drug-likeness and ADME profiles. ADME analysis revealed that several lead candidates possessed favorable absorption, distribution, metabolism, and excretion properties, underscoring their suitability as orally bioavailable agents. Docking scores ranged from − 6.8 to − 9.6&#xa0;kcal/mol, with multiple derivatives surpassing the binding affinity of standard antitubercular drugs, including isoniazid and para-aminosalicylic acid. The integration of structure-based molecular docking with in silico pharmacokinetic profiling highlights substituted benzimidazole scaffolds as promising next-generation FtsZ inhibitors for antitubercular drug development.</p>

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Molecular docking and pharmacokinetics of benzimidazole-based FtsZ inhibitors for tuberculosis

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年10月9日

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  • Pratiksha N. Sonwane,
  • Manoj R. Kumbhare

摘要

Benzimidazole derivatives are privileged heterocyclic scaffolds with broad-spectrum pharmacological activities, notably antitubercular and antibacterial. In particular, 1,2-disubstituted benzimidazoles have emerged as potent bioactive candidates due to their unique structural features and target specificity. In this study, fifty novel 1,2-disubstituted benzimidazole derivatives were computationally screened against Mycobacterium tuberculosis cell division protein FtsZ (PDB ID: 2Q1Y, GTP-γ-S complex) using AutoDock Vina v1.5.6. Docking poses were analyzed via PyMOL and Discovery Studio Visualizer to elucidate key binding interactions. Pharmacokinetic evaluation through SwissADME was performed to predict drug-likeness and ADME profiles. ADME analysis revealed that several lead candidates possessed favorable absorption, distribution, metabolism, and excretion properties, underscoring their suitability as orally bioavailable agents. Docking scores ranged from − 6.8 to − 9.6 kcal/mol, with multiple derivatives surpassing the binding affinity of standard antitubercular drugs, including isoniazid and para-aminosalicylic acid. The integration of structure-based molecular docking with in silico pharmacokinetic profiling highlights substituted benzimidazole scaffolds as promising next-generation FtsZ inhibitors for antitubercular drug development.