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<p>Type 2 diabetes is a chronic metabolic disorder with a rapidly increasing prevalence, representing a major global public health concern. This study evaluates the potential of voglibose and its analog compounds as α-glucosidase inhibitors for the treatment of type 2 diabetes using computational approaches. Structure-based virtual screening of 499 voglibose derivatives was performed using the FlexX program. The best-ranked derivative was subsequently analyzed through molecular dynamics simulations and computational drug-likeness prediction. Molecular docking results revealed that 26 compounds exhibited superior α-glucosidase inhibitory potential compared to the reference drug, voglibose. Among them, the compound (1R,2S,3S,4S,6R)-4-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]amino]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID_10689391) demonstrated the strongest binding affinity, fully occupying the enzyme’s active site through extensive hydrogen bonding and hydrophobic interactions. Molecular dynamics simulations and MM-PBSA analyses further indicated that CID_10689391 forms a stable enzyme–ligand complex, exhibiting favorable dynamic behavior and a balanced binding energy profile characterized by reduced polar solvation penalties. Additionally, CID_10689391 showed satisfactory drug-likeness properties, highlighting its potential as a lead compound for further drug development targeting type 2 diabetes. Overall, these results highlight CID_10689391 as a promising α-glucosidase inhibitor for further experimental investigation in antihyperglycemic drug discovery.</p>

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Identification of novel α-glucosidase inhibitor as antidiabetic agent through molecular docking, dynamics simulation and ADME-Tox prediction

  • 期刊论文

  • 发表日期：

    2026年7月13日

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  • Amina Merzoug,
  • Hanane Boucherit,
  • Nedjwa Mansouri,
  • Ouided Benslama,
  • El Hassen Mokrani

摘要

Type 2 diabetes is a chronic metabolic disorder with a rapidly increasing prevalence, representing a major global public health concern. This study evaluates the potential of voglibose and its analog compounds as α-glucosidase inhibitors for the treatment of type 2 diabetes using computational approaches. Structure-based virtual screening of 499 voglibose derivatives was performed using the FlexX program. The best-ranked derivative was subsequently analyzed through molecular dynamics simulations and computational drug-likeness prediction. Molecular docking results revealed that 26 compounds exhibited superior α-glucosidase inhibitory potential compared to the reference drug, voglibose. Among them, the compound (1R,2S,3S,4S,6R)-4-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]amino]-6-(hydroxymethyl)cyclohexane-1,2,3-triol (CID_10689391) demonstrated the strongest binding affinity, fully occupying the enzyme’s active site through extensive hydrogen bonding and hydrophobic interactions. Molecular dynamics simulations and MM-PBSA analyses further indicated that CID_10689391 forms a stable enzyme–ligand complex, exhibiting favorable dynamic behavior and a balanced binding energy profile characterized by reduced polar solvation penalties. Additionally, CID_10689391 showed satisfactory drug-likeness properties, highlighting its potential as a lead compound for further drug development targeting type 2 diabetes. Overall, these results highlight CID_10689391 as a promising α-glucosidase inhibitor for further experimental investigation in antihyperglycemic drug discovery.