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<p>Alpha-glucosidase plays a critical role in carbohydrate digestion and is a key therapeutic target for controlling postprandial hyperglycemia in type 2 diabetes mellitus (T2DM). In this study, a comprehensive computational approach was employed to screen and evaluate flavonoids from <i>Mentha arvensis</i> as potential alpha-glucosidase inhibitors. A total of 183 flavonoid compounds were retrieved from the Indian Medicinal Plants, Phytochemistry and Therapeutics (IMPPAT) database and screened using virtual screening and molecular docking techniques. Four lead compounds, IMPHY004660, IMPHY004038, IMPHY004611, and IMPHY005431, were identified based on their high binding affinities and favourable interaction profiles. These complexes underwent molecular dynamics simulations for 200 nanoseconds to assess conformational stability, binding interactions, and dynamic behaviour. Binding free energy calculations using the MM/GBSA method showed that IMPHY004038 had the strongest affinity with a binding energy of −&#xa0;31.13 ± 6.50&#xa0;kcal/mol, closely matching the reference control molecule (alpha maltotriose) with a binding energy of −&#xa0;30.30 ± 19.98&#xa0;kcal/mol. Free energy landscape analysis further demonstrated that the protein ligand complexes remained stable, with well-defined energy minima and minimal conformational changes. Hydrogen bond analysis confirmed sustained interactions over the simulation period, particularly for IMPHY004038. These computational findings indicate that flavonoids from <i>Mentha arvensis</i> are promising candidates for alpha-glucosidase inhibition. Future experimental validation through in vitro and in vivo studies is recommended to confirm their potential therapeutic role in managing type 2 diabetes mellitus.</p>

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Computational screening and molecular dynamics simulation of flavonoids from Mentha arvensis as potential alpha-glucosidase inhibitors for type 2 diabetes mellitus

  • 期刊论文

  • 发表日期：

    2025年11月21日

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  • Krati Tiwari,
  • Vivek Dhar Dwivedi,
  • Indra Prasad Tripathi

摘要

Alpha-glucosidase plays a critical role in carbohydrate digestion and is a key therapeutic target for controlling postprandial hyperglycemia in type 2 diabetes mellitus (T2DM). In this study, a comprehensive computational approach was employed to screen and evaluate flavonoids from Mentha arvensis as potential alpha-glucosidase inhibitors. A total of 183 flavonoid compounds were retrieved from the Indian Medicinal Plants, Phytochemistry and Therapeutics (IMPPAT) database and screened using virtual screening and molecular docking techniques. Four lead compounds, IMPHY004660, IMPHY004038, IMPHY004611, and IMPHY005431, were identified based on their high binding affinities and favourable interaction profiles. These complexes underwent molecular dynamics simulations for 200 nanoseconds to assess conformational stability, binding interactions, and dynamic behaviour. Binding free energy calculations using the MM/GBSA method showed that IMPHY004038 had the strongest affinity with a binding energy of − 31.13 ± 6.50 kcal/mol, closely matching the reference control molecule (alpha maltotriose) with a binding energy of − 30.30 ± 19.98 kcal/mol. Free energy landscape analysis further demonstrated that the protein ligand complexes remained stable, with well-defined energy minima and minimal conformational changes. Hydrogen bond analysis confirmed sustained interactions over the simulation period, particularly for IMPHY004038. These computational findings indicate that flavonoids from Mentha arvensis are promising candidates for alpha-glucosidase inhibition. Future experimental validation through in vitro and in vivo studies is recommended to confirm their potential therapeutic role in managing type 2 diabetes mellitus.