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<p>The intricate computer-aided analysis has been employed to investigate the different aspects of insulin cooperation with polyphenols, including quercetin, resveratrol, sesamin, gallic and salicylic acids. Molecular docking and molecular dynamics simulations revealed that quercetin, resveratrol and sesamin binding to the insulin via hotspot amino acid residues Phe24-Tyr26 is predicted to be associated with opening of protein structure and stabilization of Phe24, the steps which are considered critical for initiating the insulin binding to its receptor. Network pharmacology analysis coupled with bioactivity and toxicity predictions underscored the potential of quercetin, resveratrol and gallic acid to interact with pivotal insulin metabolic pathways, namely, AMPK and mTOR. The revealed propensity of quercetin and resveratrol to alter the structure of insulin, coupled with their predicted ability to interact with pivotal insulin metabolic pathways, suggests a possible dual mechanistic role of these polyphenols that may be of relevance in the context of insulin-centric impairments, and warrants further experimental validation.</p>

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Dual Mechanistic Role of Polyphenols in Modulating the Insulin-Related Metabolic Pathways: Insights from Computer-Aided Analysis

  • 期刊论文

  • 发表日期：

    2026年4月25日

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  • Valeriya M. Trusova,
  • Uliana K. Malovytsia,
  • Mette Hedegaard Thomsen,
  • Galyna P. Gorbenko

摘要

The intricate computer-aided analysis has been employed to investigate the different aspects of insulin cooperation with polyphenols, including quercetin, resveratrol, sesamin, gallic and salicylic acids. Molecular docking and molecular dynamics simulations revealed that quercetin, resveratrol and sesamin binding to the insulin via hotspot amino acid residues Phe24-Tyr26 is predicted to be associated with opening of protein structure and stabilization of Phe24, the steps which are considered critical for initiating the insulin binding to its receptor. Network pharmacology analysis coupled with bioactivity and toxicity predictions underscored the potential of quercetin, resveratrol and gallic acid to interact with pivotal insulin metabolic pathways, namely, AMPK and mTOR. The revealed propensity of quercetin and resveratrol to alter the structure of insulin, coupled with their predicted ability to interact with pivotal insulin metabolic pathways, suggests a possible dual mechanistic role of these polyphenols that may be of relevance in the context of insulin-centric impairments, and warrants further experimental validation.