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<p>The development of effective antitubercular drugs is necessary because tuberculosis remains a major global healthcare burden. To examine the antimycobacterial properties of fisetin, the current study used an integrated method. The in vitro test against <i>Mycobacterium tuberculosis</i> H37Ra demonstrated notable inhibitory effects, with an MIC of 100&#xa0;µg/mL and an MBC of 200&#xa0;µg/mL. In silico ADMET analysis was used to assess the drug-like characteristics and advantageous pharmacokinetic parameters to explore its molecular mechanism. Significant binding affinities were observed in docking studies against eight core proteins of <i>Mtb</i>, with protein kinase B (PknB), a crucial <i>Mtb</i> regulator of cell division and survival, showing the highest affinity. Fisetin’s electron stability and reactivity were revealed by DFT research, indicating that it would be able to bind to biological targets. Specifically, the stability of the fisetin-PknB complex was verified by 100-ns-scale molecular dynamics analysis, which maintained its structure and dynamics. Fisetin was shown to have similar or even better binding qualities than the anti-tubercular medication isoniazid when those were compared using docking and MD analysis. Overall, fisetin is a potential multitarget antitubercular drug that merits additional experimental validation using an integrative approach.</p> Graphical abstract <p></p>

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Integrative computational approaches, molecular docking, and dynamic simulations reveal the antimycobacterial activity of fisetin as a potential inhibitor of Mycobacterium tuberculosis

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年4月10日

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  • Sajjad Ahmed Khan,
  • Muzafar Ahmad Rather,
  • Ziyi Jia,
  • Muhammad Umer Khan,
  • Syed Mehmood Qadir,
  • Niaz Ahmed,
  • Hasan Ejaz,
  • Muharib Alruwaili,
  • Anthony D. Baughn,
  • W. Thomas Shier,
  • Muhammad Sheeraz Ahmad

摘要

The development of effective antitubercular drugs is necessary because tuberculosis remains a major global healthcare burden. To examine the antimycobacterial properties of fisetin, the current study used an integrated method. The in vitro test against Mycobacterium tuberculosis H37Ra demonstrated notable inhibitory effects, with an MIC of 100 µg/mL and an MBC of 200 µg/mL. In silico ADMET analysis was used to assess the drug-like characteristics and advantageous pharmacokinetic parameters to explore its molecular mechanism. Significant binding affinities were observed in docking studies against eight core proteins of Mtb, with protein kinase B (PknB), a crucial Mtb regulator of cell division and survival, showing the highest affinity. Fisetin’s electron stability and reactivity were revealed by DFT research, indicating that it would be able to bind to biological targets. Specifically, the stability of the fisetin-PknB complex was verified by 100-ns-scale molecular dynamics analysis, which maintained its structure and dynamics. Fisetin was shown to have similar or even better binding qualities than the anti-tubercular medication isoniazid when those were compared using docking and MD analysis. Overall, fisetin is a potential multitarget antitubercular drug that merits additional experimental validation using an integrative approach.

Graphical abstract