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    Journal of Pharmacology and PharmacotherapeuticsNOW IN
    Article

    Computational Screening of Bioactive Compounds of Gymnema sylvestre for ALR2 Inhibition: A Virtual Screening Approach

    Khalid Alshaghdali1, Raja Rezgui1, Talal Alharazi1, Tolgahan Acar2, Gamal Mohamed Elawad Ahmed1, Emad Abboh Abdallah Abboh3, Kamal Yassin4, Amre Nasr5, Mohd Saeed6★, Amir Saeed1★ Corresponding author

    1. 1Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, University of Hail, Hail, SAUDI ARABIA.
    2. 2Department of Physical Therapy, College of Applied Medical Sciences, University of Hail, Hail, SAUDI ARABIA.
    3. 3Department of Pathology, College of Medicine, University of Hail, Hail, SAUDI ARABIA.
    4. 4Mulazmin Diabetes Center and Afad University for Women, Omdurman, Khartoum, Sudan.
    5. 5Department of Basic Medical Sciences, College of Medicine, King Saud bin Abdulaziz University for Health Sciences, King Abdulaziz Medical City, Riyadh, SAUDI ARABIA.
    6. 6Department of Biology, College of Sciences, University of Hail, Hail, SAUDI ARABIA.

    CORRESPONDENCE

    Mohd Saeed

    Department of Biology, College of Sciences, University of Hail, Hail, SAUDI ARABIA.

    mo.saeed@uoh.edu.sa

    Received: 23-02-2025; Accepted: 24-03-2025.

    Volume 17, Issue 1 · pp. 62–68 · PUBLISHED 2026 · DOI: 10.1177/0976500X251336865

    View on J Pharmacol. Pharmacother. original site ↗

    ABSTRACT

    Background/Objectives: Complications associated with diabetes are predominantly influenced by the polyol pathway, in which aldose reductase 2 (ALR2) is instrumental in converting surplus glucose into sorbitol, resulting in oxidative stress and cellular injury. Targeting ALR2 with natural inhibitors offers a promising therapeutic approach. Materials and Methods: This study utilized molecular docking-based virtual screening and screened 182 bioactive compounds from Gymnema sylvestre (GS) against ALR2. The co-crystallized ligand (IDD594) served as a benchmark for comparison. The co-crystallized ligand (IDD594) was utilized as a positive control. Additional molecular descriptors and drug-likeness evaluations were conducted utilizing the local online traditional use system (LOTUS) database. Results: Among the screened compounds, LTS0010237, LTS0042292, and LTS0072617 demonstrated superior binding affinities compared to the control, engaging with critical ALR2 residues. The analyses demonstrated advantageous lipophilicity, solubility, and structural stability. The top three compounds complied with Lipinski’s Rule of Five (RO5), indicating favorable pharmacokinetic characteristics. Conclusion: The results underscore the therapeutic potential of compounds derived from GS as ALR2 inhibitors, necessitating further validation to evaluate their effectiveness in alleviating diabetes-related complications.

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      Alshaghdali, K., Rezgui, R., Alharazi, T., Acar, T., Ahmed, G. M. E., Abboh, E. A. A., Yassin, K., Nasr, A., Saeed, M., & Saeed, A. (2026). Computational Screening of Bioactive Compounds of Gymnema sylvestre for ALR2 Inhibition: A Virtual Screening Approach. Journal of Pharmacology and Pharmacotherapeutics, 17(1), 62–68. https://doi.org/10.1177/0976500X251336865