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

Xiao Li,Keqing Qian,Weiwei Han,Dennis Salahub

doi:10.1371/journal.pone.0255351

Xiao Li, Keqing Qian + Show 2 more

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https://doi.org/10.1371/journal.pone.0255351

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Journal: PloS one	Publication Date: Jul 30, 2021
Citations: 4	License type: CC BY 4.0

Affiliation: Jilin Agricultural University, Jilin University

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.

Highlights

Auricularia auricula is an edible and medicinal fungus ranking fourth in production among the worldwide [1,2,3,4]
In 2018, Li Yu et al pointed out that A. cornea Ehrenb suppressed the levels of total cholesterol and triglyceride and enhanced levels of hepatic glycogen and high-density lipoprotein cholesterol, which may be involved in diabetes mellitus (DM) [7], which is a progressive metabolic disease [9]
hyaluronic acids (HAs) was used to search for target protein with SwissTargetPrediction [15]

Summary

Introduction

Auricularia auricula is an edible and medicinal fungus ranking fourth in production among the worldwide [1,2,3,4]. In 2005, Lin et al found a new a kind of white variant Auricularia fungus named as A. fucosuccinea. In 2017, Dai et al named this white variant as A. cornea Ehrenb [7]; the variant is highly nutritious and has high economic value [8]. The polysaccharide of A. cornea Ehrenb has been widely studied; it is an important chemical component for regulating human life activities. The polysaccharide content of A. cornea Ehrenb is reportedly better than other Auricularia species [7].

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