三味小方靶向URAT1有效成分分子对接研究  

Molecular Docking Investigation on Effective Ingredients Targeting URAT1 in Three Prescription

作　　者：王卫京[1] 杨乾栩 曾仲大 WANG Weijing;YANG Qianxu;ZENG Zhongda(College of Environment and Chemical Engineering,Dalian University,Dalian 116622,China;China Tabacco Yunnan Industrial Co.,Ltd.,Kunming 650231,China)

机构地区：[1]大连大学环境与化学工程学院,辽宁大连116622 [2]云南中烟工业有限责任公司,云南昆明650231

出　　处：《生物化工》2024年第2期116-119,共4页Biological Chemical Engineering

基　　金：辽宁省教育厅高等学校基本科研项目(LJKMZ20221836);云南中烟工业有限责任公司项目(2022539200340157)。

摘　　要：目的:以URAT1(尿酸转运蛋白1)为靶点,利用分子对接,筛选出三味小方中抑制URAT1的有效成分。方法:用AlphaFold2.1对URAT1进行建模,利用ledock软件将土茯苓、威灵仙、萆薢三味中药的组分与URAT1进行对接,并与药物苯溴马隆进行比较,筛选出活性较好的组分。结果:三味中药中有多种组分能够与URAT1活性口袋结合良好,形成多个氢键,有的还形成了π-π键。其中土茯苓苷B、恩比宁等22种组分对接打分值优于苯溴马隆。结论:三味小方中含有土茯苓苷B、恩比宁等22种分子对接结果优于苯溴马隆的组分。该药方能够抑制URAT1,降低尿酸浓度。三味中药中,土茯苓包含有效成分最多。Objective:Using URAT1(uric acid transporter 1)as the target,molecular docking is used to screen the effective ingredients in three prescriptions that inhibit URAT1.Methods:The URAT1 is modelled using AlphaFold2.1.The components of Smilax glabra,Clematis chinensis Osbeck and Dioscorea tokoro Makino are docked with URAT1 using ledock software,and compared with the drug benzbromarone to select the components with better activity.Results:The docking results show that multiple components in the three traditional Chinese medicines can bind well with the URAT1 active pocket,forming multiple hydrogen bonds,and some even form π-π bonds.Among them,22 components such as simiglaside B and enbinin have better docking scores than benzbromarone.Conclusion:The three prescriptions contains 22 components,such as tucoside B and enbinin,which molecular docking results are superior to the benzbromarone.Therefore,this prescription can inhibit URAT1 and reduce uric acid concentration.Among the three traditional Chinese medicines,Smilax glabra rhizome contains the most active ingredients.

关 键 词：痛风 URAT1 尿酸 分子对接 

分 类 号：R285[医药卫生—中药学]