摘要
为阐明黄芪治疗Ⅱ型糖尿病的有效成分及作用机制,选取黄芪中的87个化学成分,以α-葡萄糖苷酶、二肽基肽酶-4等9个与Ⅱ型糖尿病相关的靶标蛋白为研究对象,以各靶标对应的上市药物及活性小分子作为参照,利用Maestro 11.2软件中的Ligand Docking分子对接程序研究化合物与靶标蛋白的相互作用.结果显示,有14个化合物可能是黄芪治疗Ⅱ型糖尿病的有效成分,其中11个化合物可同时作用于2个或2个以上靶点,且多数为黄酮类化合物.多数化合物与AMPK、DPP-4、PPARγ以及FFAR1靶点具有较好的结合效果.对代表化合物MOL00415的作用方式进行分析,结果表明,化合物与靶标蛋白结合口袋中的ASP、ARG、LYS、THR等极性氨基酸可形成氢键作用和静电作用,与非极性氨基酸VAL、TRP等存在疏水作用.
To clarify the effective components and mechanism of action of Astragalus propinquces Schischkin in the treatment of typeⅡdiabetes,87 chemical components in A.propinquus were selected,and 9 target proteins related to typeⅡdiabetes,such asα-glucosidase and dipeptidyl peptidase-4,were selected as the research targets,and the target drugs and active small molecules corresponding to each target were used for reference.The interaction of the compound with the target protein was investigated using the Ligand Docking molecular docking program in Maestro 11.2 software.The results showed that 14compounds may be the active constituents of A.propinquus in the treatment of typeⅡdiabetes,among which 11 compounds can interact with two or more targets,and most of them are flavonoids.Most compounds are associated with AMPK,DPP-4,PPARγand FFAR1 target and have good binding effect.The interaction analysis of representative compound MOL00415 shows that the compound can form hydrogen bond and electrostatic interaction with polar residues such as ASP,ARG,LYS and THR in the binding pocket of target protein,and has hydrophobic interaction with non-polar residues VAL and TRP.
作者
于大永
郭秀磊
高鸿雁
曹鹤
宋昱
史丽颖
YU Dayong;GUO Xiulei;GAO Hongyan;CAO He;SONG Yu;SHI Liying(School of Life Science and Technology,Dalian University,Dalian 116622,Liaoning Province,China)
出处
《天津师范大学学报（自然科学版）》
CAS
北大核心
2022年第6期37-42,74,共7页
Journal of Tianjin Normal University：Natural Science Edition
基金
辽宁省科学技术计划项目(2019-ZD-0564)。
关键词
分子对接
黄芪
Ⅱ型糖尿病
物质基础
作用机制
molecular docking
Astragalus propinquus Schischkin
typeⅡdiabetes
material basis
mechanism of action
