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<p>Flavonoids are found in most edible plants and vegetables and due to their specialized chemical structures and biological activities, we aimed to investigate the efficacy of selected common flavonoids against diabetes-related advance glycation end products (AGEs) through both computational and experimental approaches. Major in silico techniques involved network pharmacology, molecular docking and <i>in</i> vitro AGEs inhibition assays. The pathway enrichment analysis revealed a significant association between AGE regulation and several key biological pathways, including those involved in phenylalanine metabolism, Th17 cell differentiation, and sphingolipid signaling. Molecular docking revealed that hesperidin exhibited the highest binding affinities with transcription regulators 3CJJ (ΔG − 7.1&#xa0;kJ/mol) and 3TOP (ΔG − 10.0&#xa0;kJ/mol), while epicatechin showed strong binding to 4F5S (ΔG − 8.3&#xa0;kJ/mol). All tested compounds significantly reduced oxidative stress, with hesperidin demonstrating moderate inhibition of advanced glycation in the bovine serum albumin (BSA)-glucose model (61.2% ± 1.4%) and BSA-MGO model (52.1% ± 1.7%), as well as potent α-glucosidase inhibition (IC<sub>50</sub> = 22.43 ± 1.84&#xa0;µM). Mechanistic studies further showed moderate protective effects against β-amyloid aggregation and effective trapping of fructosamine and carbonyl groups. The findings suggest that hesperidin and epicatechin possess strong anti-AGEs and anti-inflammatory activities.</p>

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Multimodal computational approaches coupled with experimental assays to identify flavonoids as potent inhibitors of diabetes and AGEs

  • 期刊论文

  • 发表日期：

    2026年1月19日

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  • Muhammad Sohail Adnan,
  • Haider Ali,
  • Niamat Ullah,
  • Mohamed El Fadili,
  • Sadia Chaman,
  • Adnan Amin

摘要

Flavonoids are found in most edible plants and vegetables and due to their specialized chemical structures and biological activities, we aimed to investigate the efficacy of selected common flavonoids against diabetes-related advance glycation end products (AGEs) through both computational and experimental approaches. Major in silico techniques involved network pharmacology, molecular docking and in vitro AGEs inhibition assays. The pathway enrichment analysis revealed a significant association between AGE regulation and several key biological pathways, including those involved in phenylalanine metabolism, Th17 cell differentiation, and sphingolipid signaling. Molecular docking revealed that hesperidin exhibited the highest binding affinities with transcription regulators 3CJJ (ΔG − 7.1 kJ/mol) and 3TOP (ΔG − 10.0 kJ/mol), while epicatechin showed strong binding to 4F5S (ΔG − 8.3 kJ/mol). All tested compounds significantly reduced oxidative stress, with hesperidin demonstrating moderate inhibition of advanced glycation in the bovine serum albumin (BSA)-glucose model (61.2% ± 1.4%) and BSA-MGO model (52.1% ± 1.7%), as well as potent α-glucosidase inhibition (IC50 = 22.43 ± 1.84 µM). Mechanistic studies further showed moderate protective effects against β-amyloid aggregation and effective trapping of fructosamine and carbonyl groups. The findings suggest that hesperidin and epicatechin possess strong anti-AGEs and anti-inflammatory activities.