Prediction of hyaluronic acid target on sucrase-isomaltase (SI) with reverse docking and molecular dynamics simulations for inhibitors binding to SI

PLoS One. 2021 Jul 30;16(7):e0255351. doi: 10.1371/journal.pone.0255351. eCollection 2021.

Abstract

Auricularia cornea (E.) polysaccharide is an important component of A. cornea Ehrenb, a white mutant strain of Auricularia with biological activities, such as enhancement of human immune function and cancer prevention. The hyaluronic acids (HAs) are important components of the A. cornea polysaccharide and have extremely high medicinal value. In this study, we used HA to search the target protein sucrase-isomaltase (SI). In addition, we also performed molecular dynamics (MD) simulations to explore the binding of three inhibitors (HA, acarbose and kotalanol) to SI. The MD simulations indicated that the binding of the three inhibitors may induce the partial disappearance of α helix in residues 530-580. Hence, the hydrogen bond for Gly570-Asn572, which was near the catalytic base Asp471 in SI, was broken during the binding of the three inhibitors. We reveal a new inhibitor for SI and provide reasonable theoretical clues for inhibitor binding to SI.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Auricularia / enzymology*
  • Enzyme Inhibitors / chemistry*
  • Fungal Proteins* / antagonists & inhibitors
  • Fungal Proteins* / chemistry
  • Hyaluronic Acid / chemistry*
  • Molecular Docking Simulation*
  • Molecular Dynamics Simulation*
  • Sucrase-Isomaltase Complex* / antagonists & inhibitors
  • Sucrase-Isomaltase Complex* / chemistry

Substances

  • Enzyme Inhibitors
  • Fungal Proteins
  • Hyaluronic Acid
  • Sucrase-Isomaltase Complex

Supplementary concepts

  • Auricularia cornea

Grants and funding

The sponsors of Weiwei Han provided funding: the Overseas Cooperation Project of Jilin Province [grant number 20200801069GH] and Open Project of State Key Laboratory for Supramolecular Structure and Materials [grant number SKLSSM202010], and the study design.