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  3. Experimental and theoretical studies on antituberculosis activity of different benzimidazole derivatives

Experimental and theoretical studies on antituberculosis activity of different benzimidazole derivatives

  • Heliyon. 2025 Feb 12;11(4):e42674. doi: 10.1016/j.heliyon.2025.e42674.
Suna Kızılyıldırım 1,  Berfin Sucu 2,  Muhammed Tilahun Muhammed 3,  Senem Akkoç 4 5,  Tuba Esatbeyoglu 6,  Fatih Ozogul 7 8
Affiliations

Affiliations

  • 1 Cukurova University, Faculty of Pharmacy, Department of Pharmaceutical Microbiology, Adana, Türkiye.
  • 2 Cukurova University, Institute of Science and Technology, Department of Biotechnology, Adana, Türkiye.
  • 3 Süleyman Demirel University, Faculty of Pharmacy, Department of Pharmaceutical Chemistry, 32260, Isparta, Türkiye.
  • 4 Süleyman Demirel University, Faculty of Pharmacy, Department of Basic Pharmaceutical Sciences, 32260, Isparta, Türkiye.
  • 5 Bahçeşehir University, Faculty of Engineering and Natural Sciences, Istanbul, 34353, Türkiye.
  • 6 Gottfried Wilhelm Leibniz University Hannover, Institute of Food and One Health, Department of Molecular Food Chemistry and Food Development, Am Kleinen Felde 30, 30167, Hannover, Germany.
  • 7 Cukurova University, Faculty of Fisheries, Department of Seafood Processing Technology, Adana, Türkiye.
  • 8 Cukurova University, Biotechnology Research and Application Center, Adana, Türkiye.
PMID: 40051852 DOI: 10.1016/j.heliyon.2025.e42674
Abstract

Tuberculosis (TB) continues to be one of the deadliest infectious diseases with a rapid increase in multidrug-resistant cases. The discovery of new agents against tuberculosis is urgently needed. Thus, the research article focuses on the antituberculosis activity of a series of benzimidazolium compounds. The antituberculosis activities of compounds including benzimidazole core (7a-h) against Mycobacterium tuberculosis H37Rv strain were tested in vitro using the BACTEC MGIT 960 system. The concentrations of benzimidazole compounds were adjusted to range from 0.25 to 4 μg/ml. The antituberculosis interactions of the compounds were investigated by molecular docking and molecular dynamics simulation. The results revealed that only benzimidazolium salt 7h showed antituberculosis activity at MIC value of 2 μg/ml although the Other compounds showed no antituberculosis activity. The docking data revealed that 7h could bind to InhA thus indicating its inhibition potential on the Enzyme. Molecular dynamics simulation exhibited that 7h formed a stable complex with the Enzyme and was able to remain inside the binding region of the Enzyme. Besides, the pharmacokinetic and drug-likeness properties of the compounds were assessed through computational approaches. The compounds exhibited drug-like properties. Consequently, 7h could be a good candidate for the development of new TB drugs.

Keywords

Antituberculosis; Benzimidazole; Molecular docking; Molecular dynamics simulation; Tuberculosis.

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