基于反向对接法的大黄酸抗炎作用的分子机制研究

被引：16

作者：

徐佑东

张艳

孟宪丽

曾勇

王平

机构：

[1] 成都中医药大学

来源：

四川生理科学杂志 | 2016年 / 38卷 / 01期

关键词：

大黄酸; 分子对接; JAK2/STAT3通路; NF-κB通路; 炎症; AutoDock;

D O I：

暂无

中图分类号：

R285 [中药药理学];

学科分类号：

1008 ;

摘要：

目的:利用反向对接技术以大黄酸为研究对象筛选出大黄酸的炎症靶标蛋白。方法:获取Toll样受体/核因子(4TLR4/NF-κB)、p38促分裂原活化蛋白激酶(P38mitogen-activated protein kinases,P38 MAKP)和Janus激酶-信号转导转录激活因子(Janus kinase 2/signal transducer and activator of transcription 3,JAK2/STAT3)3条炎症通路上的30个蛋白的晶体学结构以及大黄酸的化学结构;利用AutoDockTools对所有晶体学结构进行标准化处理;通过AutoGrid对靶标蛋白的活性位点进行计算;利用AutoDock对大黄酸进行反向对接模拟实验;对得到的对接结果进行筛选,根据对接自由能的高低,筛选出亲和力高的靶蛋白;对筛选得到的靶蛋白进行作用力分析并作图。结果:反向筛选得到3个与大黄酸具有高亲和性的靶蛋白,分别为P38、PI3Kγ、JAK2。结论:大黄酸是通过抑制P38、PI3Kγ、JAK2靶蛋白,进而阻碍炎症信号传递,影响下游蛋白的表达,发挥抗炎作用。

引用

页码：1 / 4

页数：4

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