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<p>Native starch often lacks the versatility required for diverse processing applications. To address this, molecular interaction-mediated modification has emerged as a promising strategy to enhance its functional properties. This study employed an integrated approach, combining molecular docking, molecular dynamics simulations (MD), and experimental validation, to guide the rational formation of starch-polyphenol inclusion complexes and elucidate the mechanistic basis underlying polyphenol-induced alterations in starch process properties. Molecular docking identified resveratrol (Res) as the polyphenol with the strongest binding affinity to starch. MD simulations revealed that the complex was stabilized by hydrogen bonding and van der Waals interactions (ΔG = -23.50 kcal/mol from MM-PBSA). Heat-moisture synergistic recrystallization treatment (HMRT) promoted the cleavage of amylopectin outer chains, reducing the molecular weight by 17.7%, which facilitated self-assembly with Res into helical complexes. These structural changes significantly restrained hydration, manifesting as 62.3% and 60.3% reductions in swelling power and water absorption capacity, respectively (<i>r</i> = -0.91, <i>P</i> &lt; 0.01). Furthermore, the starch-Res complexes demonstrated improved rheological properties, enhanced thermal stability (an increase of 4.62 °C), and a 29.5% increase in oil absorption capacity. These findings provide a theoretical foundation for developing novel starch-based functional foods.</p>

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Interactions in Starch-Polyphenol Complex Systems Reduce Swelling Power and Water Absorption: Insights from Molecular Simulations and Processing Properties

  • 期刊论文

  • 发表日期：

    2026年2月9日

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  • Lu Li,
  • Yawei Xu,
  • Mengna Shi,
  • Yufan Wu,
  • Chunmei Li

摘要

Native starch often lacks the versatility required for diverse processing applications. To address this, molecular interaction-mediated modification has emerged as a promising strategy to enhance its functional properties. This study employed an integrated approach, combining molecular docking, molecular dynamics simulations (MD), and experimental validation, to guide the rational formation of starch-polyphenol inclusion complexes and elucidate the mechanistic basis underlying polyphenol-induced alterations in starch process properties. Molecular docking identified resveratrol (Res) as the polyphenol with the strongest binding affinity to starch. MD simulations revealed that the complex was stabilized by hydrogen bonding and van der Waals interactions (ΔG = -23.50 kcal/mol from MM-PBSA). Heat-moisture synergistic recrystallization treatment (HMRT) promoted the cleavage of amylopectin outer chains, reducing the molecular weight by 17.7%, which facilitated self-assembly with Res into helical complexes. These structural changes significantly restrained hydration, manifesting as 62.3% and 60.3% reductions in swelling power and water absorption capacity, respectively (r = -0.91, P < 0.01). Furthermore, the starch-Res complexes demonstrated improved rheological properties, enhanced thermal stability (an increase of 4.62 °C), and a 29.5% increase in oil absorption capacity. These findings provide a theoretical foundation for developing novel starch-based functional foods.