期刊论文

Cai, Y.;Peng, Y.-M.

中文

中国新药杂志

1003-3734

2022

31

16

1616-1622

10.3969/j.issn.1003-3734.2022.16.012

2020JJ9041:湖南省自然科学基金资助项目 2021JJ80051:湖南省自然科学基金资助项目 2021SK2007:湖南省重点领域研发计划资助项目

本校为第一机构

目的:基于分子对接和体外活性实验策略挖掘抑制黄嘌呤氧化酶(xanthine oxidase,XO)的中药活性分子,以期获得活性较好的先导化合物。方法:以Auto dock分子对接软件对传统中药数据库中6味常用清热利湿药的137个化合物与XO进行分子模拟对接,然后运用体外酶抑制活性实验对分子模拟对接结果较好的化合物进行二次筛选。结果:本研究首先以XO为靶点对中医治疗痛风过程中的6味常用清热利湿药黄柏、知母、忍冬藤、赤芍、虎杖和葎草中共137个化合物进行对接模拟,从中挑选13个打分值较高的化合物进行体外酶活性筛选,最终明确了槲皮万寿菊苷、去氧胆酸和石蒜碱3个化合物对XO蛋白酶具有较好的抑制活性。其中槲...

Objective: To screen xanthine oxidase (XO) inhibitors based on molecular docking and in vitro activity test, investigate compounds with anti-gout activity, and study the binding mode of the best conformation of compounds, so as to obtain lead compounds with better activity. Methods: Auto Dock molecular docking software was used to conduct molecular simulation docking between 137 compounds of six common heat-clearing and humidifying drugs in the database of traditional Chinese medicine were connected with XO, and then in vitro enzyme inhibition ...