Structural Characterization, Molecular Dynamic Simulation, and Conformational Visualization of A Water-soluble Glucan with High Molecular weight from Gastrodia Elata Blume

Jia-Qian Chen; Wen Miao; Ying Liu; Jie Zhou; Jie Han; Li Zhang; Xi-Qing Bian; Tian Zhong; Jian-Lin Wu; Na Li

Highlights

  • Researchers isolated and characterized a high-purity, water-soluble glucan, GEP2–6, from Gastrodia elata Blume, revealing its complex glycosidic bond linkage pattern.
  • The dissolution performance of GEP2–6 was interpreted by molecular dynamic simulations, and its unique spherical and porous stable conformations was visualized by atomic force microscopy.
  • The research demonstrated GEP2–6’s potent antioxidant capacity, supporting its potential for use in natural drug development and therapeutic applications.

Summary

This research focused on the high molecular weight, water-soluble polysaccharide GEP2–6 derived from Gastrodia elata Blume, a plant recognized for both medicinal and edible uses. Chemical and spectroscopic analyses characterized GEP2–6 as a glucan with specific glycosidic linkages. Furthermore, enzymatic breakdown detailed the precise molar ratios of various compositional units.

To better understand the property and structure of GEP2–6, researchers employed molecular dynamic simulations and advanced visualization techniques. These studies explained its excellent water solubility, attributed to its structural characteristics such as a smaller radius of gyration and effective molecular interactions. Moreover, GEP2–6 displayed notable antioxidant capabilities.

The study successfully unveiled the structure of GEP2–6 and demonstrated its functional properties, contributing to the understanding and potential clinical application of polysaccharides.

J.-Q. Chen et al., “Structural characterization, molecular dynamic simulation, and conformational visualization of a water-soluble glucan with high molecular weight from Gastrodia elata Blume,” International Journal of Biological Macromolecules, vol. 263, p. 130207, Apr. 2024, doi: 10.1016/j.ijbiomac.2024.130207.

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