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通过分子建模研究了解清道夫受体A与其天然产物抑制剂之间的分子相互作用。

Understanding molecular interactions between scavenger receptor A and its natural product inhibitors through molecular modeling studies.

作者信息

Pagare Piyusha P, Zaidi Saheem A, Zhang Xiaomei, Li Xia, Yu Xiaofei, Wang Xiang-Yang, Zhang Yan

机构信息

Department of Medicinal Chemistry, School of Pharmacy, Virginia Commonwealth University, 800 East Leigh Street, Richmond, VA 23298, USA.

School of Pharmacy, Tianjin Medical University, Tianjin 300070, China.

出版信息

J Mol Graph Model. 2017 Oct;77:189-199. doi: 10.1016/j.jmgm.2017.08.013. Epub 2017 Aug 16.

DOI:10.1016/j.jmgm.2017.08.013
PMID:28869863
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5696021/
Abstract

Scavenger receptor A (SRA), as an immune regulator, has been shown to play important roles in lipid metabolism, cardiovascular diseases, and pathogen recognition. Several natural product inhibitors of SRA have been studied for their potential application in modulating SRA functions. To understand the binding mode of these inhibitors on SRA, we conducted systematic molecular modeling studies in order to identify putative binding domain(s) that may be responsible for their recognition to the receptor as well as their inhibitory activity. Treatment of SRA with one of the natural product inhibitors, rhein, led to significant dissociation of SRA oligomers to its trimer and dimer forms, which further supported our hypothesis on their putative mechanism of action. Such information is believed to shed light on design of more potent inhibitors for the receptor in order to develop potential therapeutics through immune system modulation.

摘要

清道夫受体A（SRA）作为一种免疫调节因子，已被证明在脂质代谢、心血管疾病和病原体识别中发挥重要作用。几种SRA的天然产物抑制剂已被研究其在调节SRA功能方面的潜在应用。为了了解这些抑制剂与SRA的结合模式，我们进行了系统的分子建模研究，以确定可能负责它们对受体的识别及其抑制活性的假定结合域。用天然产物抑制剂之一大黄酸处理SRA，导致SRA寡聚体显著解离为其三聚体和二聚体形式，这进一步支持了我们关于其假定作用机制的假设。相信这些信息将为设计更有效的受体抑制剂提供线索，以便通过免疫系统调节开发潜在的治疗方法。

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