苍术酮潜在靶点预测及正向分子对接验证  

Potential target prediction and forward molecular docking verification of atractylon

作　　者：周域 陆建图 张小丁 易增兴[1] 王博龙[1] ZHOU Yu;LU Jiantu;ZHANG Xiaoding;YI Zengxing;WANG Bolong(School of Chemical and Biological Engineering,Yichun University,Yichun 336000,China)

机构地区：[1]宜春学院化学与生物工程学院,江西宜春336000

出　　处：《邵阳学院学报（自然科学版）》2019年第1期98-104,共7页Journal of Shaoyang University：Natural Science Edition

摘　　要：目的基于网络药理学技术预测苍术酮潜在靶标及可能药理作用。方法利用PharmMapper服务器的反向药效团匹配,将苍术酮与2241个人类蛋白靶标进行匹配,根据Normalized Fit Score的打分由高到低排序,重点分析前10个靶蛋白,再采用Systemsdock Web Site平台对具有疾病治疗价值的主要靶蛋白进行正向分子对接验证。结果发现苍术酮与二肽基肽酶Ⅳ、维甲酸β受体以及细胞维甲酸结合蛋白2结合较好,Dock score打分分别为7.105、6.948、6.842。结论反向药效团匹配和正向分子对接预测到的苍术酮主要潜在靶点有二肽基肽酶Ⅳ、维甲酸β受体、细胞维甲酸结合蛋白2,具有抗糖尿病、抗癌等药理作用。Objective This study aims to predict the potential targets and possible pharmacological effects of atractylon based on network pharmacology techniques.Methods Atractylon was matched with 2241 human protein targets by using the reverse pharmacophore match of the PharmMapper server,and the matched results were ranked from high to low based on the score of Normed Fit Score.The first 10 target proteins received systematic analysis.With the putative target protein with therapeutic value verified by the Systemstock Web Site platform,a forward molecular docking test were further performed.Results The analysis result showed that atractylon binds well to the dipeptide peptidase IV,cell retinoic acid beta receptor,and cell retinoic acid binding protein2 with a Dock score of 7.105,6.948,and 6.842 respectively.Conclusion The main potential targets predicted by reverse pharmacophore matching and positive molecular docking are dipeptidyl peptidase IV,cell retinoic acid beta receptor,and cell retinoic acid-binding protein 2,which suggests that atractylon have anti-diabetes and anti-cancer pharmacological effects.

关 键 词：苍术酮 反向分子对接 正向分子对接 二肽基肽酶Ⅳ 

分 类 号：R91[医药卫生—药学]