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April 10, 2026Bioinformatics and Biology InsightsOpen Access

Combating Drug Resistance in Mycobacterium Tuberculosis : A Combinatorial in Silico and Experimental Modeling Approach Toward Novel ATP Synthase Inhibitor Discovery

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Authors

HEHaidy H. El-ZoheiryCairo UniversityRBRatul BhowmikTampere University of Applied SciencesAMAjay ManaithiyaTampere University of Applied Sciences

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Overview

Combinatorial modeling and experimental approaches reveal new inhibitors for drug-resistant tuberculosis, suggesting effective treatments.

Key Points

  • The aim is to discover novel ATP synthase inhibitors to combat drug resistance in Mycobacterium tuberculosis.
  • Utilized structure-based pharmacophore modeling to identify potential inhibitors.
  • Employed artificial neural network-driven quantitative structure-activity relationship (ANN-QSAR) modeling for screening.
  • Conducted absorption distribution metabolism excretion and toxicity (ADMET) assessments for pharmacokinetic filtering.
  • Screened a library of approximately 4200 molecules from the Life Chemicals database.
  • Validated findings through molecular docking, dynamics simulations, and antimycobacterial inhibition assays.
  • Identified 8 hit molecules with favorable molecular features for ATP synthase inhibition.
  • Promising candidates F0526-1306 and F0526-1309 significantly reduced mycobacterial biofilm formation.
  • Toxicity evaluations in a zebrafish model confirmed the safety and tolerability of the identified molecules.

Cite This Study

El-Zoheiry et al. (2026) studied this question.

synapsesocial.com/papers/69d8968f6c1944d70ce08183https://doi.org/10.1177/11779322261438313
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Also Consider

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

  1. 1Integrated Computational Study for the Identification of Potential Mycobacterial ATP Synthase Inhibitors for Tuberculosis Therapy2026
  2. 2Structural insights of <i>mycobacterial</i> ATP synthase and recent updates on molecular recognition of <i>Mtb</i> ATP synthase inhibitors: a review.2026
  3. 3Structure, Function, and Inhibition of Adenylosuccinate Lyase (ADSL) from <i>Mycobacterium tuberculosis</i>2025
  4. 4Targeting Mycolic Acid Biosynthesis with Cyclic Sulfamates: A New Strategy against <i>Mycobacterium tuberculosis</i>2025
  5. 5Identification of novel pyrazolo[4,3-c]pyridine and diazepane derivatives as potent inhibitors of <i>Mycobacterium tuberculosis</i> protein tyrosine phosphatase B2026