薏苡素潜在靶点预测及正向分子对接验证  

Prediction of Potential Target and Verification of Positive Molecular Docking of Coixol

作　　者：杨释岑 钟昌桓 易增兴[1] 王博龙[1] Yang Shicen;Zhong Changhuan;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：《湖北民族学院学报（医学版）》2018年第4期1-4,共4页Journal of Hubei Minzu University(Medical Edition)

基　　金：江西省教育厅科技项目(GJJ12596)

摘　　要：目的利用反向分子对接技术预测薏苡素的潜在靶标及药理作用机制。方法使用Pharm Mapper服务器,利用药效团模型匹配的方法将薏苡素与2 241个人类蛋白靶标进行匹配,按照标准化适合分数(Normalized Fit Score)打分,分数由高到低排序,重点分析前10个靶标蛋白,然后采用Systemsdock Web Site服务器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。结果发现薏苡素与骨形态发生蛋白2 (BMP-2)、甾醇硫酸酯酶(STS)、单胺氧化酶B(MAOB)、胆碱酯酶(Ch E)的靶标蛋白结合较好,Dock Sore打分分别为4. 971、5. 277、5. 625、5. 769。结论薏苡素主要的潜在靶点有BMP2、STS、MAOB、Ch E,具有预防治疗骨疾病、乳腺癌、阿尔茨海默病、非酒精性脂肪肝、糖尿病等药理作用。Objective Predict potential targets and possible pharmacological effects of Coixol based on network pharmacology techniques. Methods The PharmMapper server was used to match the Coixol with the 2 241 human-like protein target using the pharmacophore model matching method.The scores were ranked from high to low according to the Standardized Fit Score,focusing on the top 10 target proteins.Then,the Systemsdock Web Site server was used to perform positive molecular docking verification on the main target proteins with therapeutic value. Results It was predicted that Coix and bone morphogenetic protein 2,sterol sulphate, monoamine oxidase B,cholinesterase and other 4 target proteins had high affinity,and Dock scores were 7.105,6.948,and 6.842 respectively. Conclusion The main potential targets of Coixol are BMP2、STS、MAOB、ChE,which can prevent and treat bone disease,breast cancer,Alzheimer′s disease,nonalcoholic fatty liver disease,and diabetes.

关 键 词：薏苡素 反向分子对接 正向分子对接 靶标预测 

分 类 号：R285[医药卫生—中药学]