基于分子对接虚拟筛选蒙药珍珠杆治疗Ⅱ-型糖尿病有效化学成分  

Studies on Hypoglycemic Activity of Effective Chemical Components in Mongolian Medicine Rubus Corchorifolius L.f. based on Molecular Docking Technology

作　　者：包文丽 徐宁[1] 贺启鹏 于佳奇 许良[1] 刘景林[1] Bao Weni;Xu Ning;He Qipeng;Yu Jiaqi;Xu Liang;Liu Jingin(Inner Mongolia Key Laboratory of Natural Products Chemistry and Functional Molecular Synthesis,College of Chemistry and Materials Science,Inner Mongolia Minzu University,Tongliao 028000,China)

机构地区：[1]内蒙古民族大学天然产物化学及功能分子合成自治区重点实验室,内蒙古通辽028000

出　　处：《广东化工》2023年第4期5-7,16,共4页Guangdong Chemical Industry

基　　金：内蒙古民族大学2022校级重点创新创业项目。

摘　　要：利用分子对接技术虚拟筛选出珍珠杆对Ⅱ-型糖尿病潜在抑制作用的活性化合物。通过数据库以及文献,分子对接软件,AutoDock以及Py MoL软件,以α-葡萄糖苷酶抑制剂(4I8N)、腺苷酸活化蛋白激酶(7MYJ)和蛋白质酪氨酸磷酸激酶(3WY1)为受体蛋白,分别计算出14个化合物的结合能。实验结果显示19-α-hydroxyl-Acetylursolicacid、丁香脂素二葡萄糖苷、山奈酚及金丝桃苷化合物与3个蛋白靶标均具有显著结合能力,可为进一步开发治疗Ⅱ-型糖尿病新型药物做出的指导意义。Molecular docking technology was used to screen the potential inhibitory effect of Rubus Corchorifolius L.f.on type Ⅱ-diabetes mellitus. Through database and literature, molecular docking software, Auto Dock and PyMoL software, α-glucosidase inhibitor(4I8N), adenylate activated protein kinase(7MYJ) and protein tyrosine phosphokinase(3WY1) were used as receptor proteins to calculate the binding energy of 14 compounds. The experimental results showed that 19-α-hydroxyl-acetylursolic acid, Liriodendrin, Kaempferol and Hyperoside compounds had significant binding ability to the three protein targets, which can be used as a guidance for the further development of new drugs for the treatment of type ⅱ diabetes mellitus.

关 键 词：蒙药材 悬钩子木 降糖活性 分子对接 

分 类 号：TQ[化学工程]