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Investigating resveratrol-lipase interactions through multispectral analysis and molecular docking studies.

Menghan Wang1, Xiaoxia Wang1,2, Jisheng Sun1

  • 1School of Chemistry and Chemical Engineering, Inner Mongolia University of Science and Technology, Baotou, China.

Journal of Biomolecular Structure & Dynamics
|June 11, 2025
PubMed
Summary

Resveratrol (RES) interacts with lipase (LPS) to modulate lipid metabolism. This study used spectroscopy and molecular docking to reveal RES binds LPS via hydrogen bonds and van der Waals forces, altering its structure.

Keywords:
Resveratrolinteractionlipasemolecular docking simulationmultispectral analysis

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Area of Science:

  • Biochemistry
  • Molecular Biology
  • Pharmacology

Background:

  • Resveratrol (RES), a natural polyphenol, exhibits diverse pharmacological effects.
  • RES has demonstrated potential in regulating lipid metabolism.
  • Lipase (LPS) plays a crucial role in lipid metabolism.

Purpose of the Study:

  • To quantitatively characterize the interaction mechanism between Resveratrol and Lipase.
  • To elucidate the binding mode and thermodynamic parameters of RES-LPS interaction.
  • To provide a mechanistic understanding of RES's role in lipid metabolism.

Main Methods:

  • Multispectral techniques including fluorescence quenching and UV-vis spectroscopy.
  • Circular dichroism (CD) spectroscopy to analyze protein structural changes.
  • Molecular docking simulations to predict binding sites and affinity.

Main Results:

  • Fluorescence quenching indicated static binding with a binding constant (KA) of 7.499 × 10^5 L·mol^-1 at 298 K.
  • Thermodynamic analysis revealed spontaneous, exothermic binding driven by hydrogen bonds and van der Waals forces.
  • Molecular docking identified key binding residues and a binding free energy of -3.86 kcal·mol^-1, consistent with experimental data.

Conclusions:

  • Resveratrol binds to Lipase, inducing changes in its secondary structure.
  • The interaction is spontaneous and primarily mediated by hydrogen bonds and van der Waals forces.
  • This study provides a mechanistic basis for Resveratrol's lipid metabolism-modulating effects and potential therapeutic applications.