香豆素衍生物AChE抑制剂的3D-QSAR研究  

Study on 3D Quantitative Structure-activity Relationship of Coumarin Derivatives AChE Inhibitors

作　　者：李泽鹏 孔唯龙 杨绍淇 余丽丽 LI Ze-peng;KONG Wei-long;YANG Shao-qi;YU Li-li(College of Pharmacy,Institute of Drug Research,Xi'an Key Laboratory of Innovative Drugs Development for Multi-target Synergistic Antihypertensive Treatment,Xi'an Medical University,Shaanxi Xi'an 710021,China)

机构地区：[1]西安医学院药学院,药物研究所,西安市多靶协同抗高血压创新药物研制重点实验室,陕西西安710021

出　　处：《广州化工》2024年第8期79-82,共4页GuangZhou Chemical Industry

基　　金：国家级大学生创新创业训练计划项目(No:202111840018);陕西省大学生创新创业训练计划项目(No:S202111840018);陕西省教育厅服务地方专项项目(产业化培育项目)(No:23JC060);陕西省科技厅自然科学基础研究计划项目(No:2022JM-492);西安医学院校级科技创新团队(No:2021TD07);陕西省高校青年创新团队建设项目(No:2022-85)。

摘　　要：采用Topomer CoMFA方法研究了44种香豆素衍生物AChE抑制剂的三维定量构效关系D-QSAR模型。建立的Topmer CoMFA模型的交互验证相关系数q^(2)为0.606,拟合相关系r^(2)=0.996,标准估计误差SEE=0.046,Fisher检验值F=891.096,由此可见该模型是有效的。通过Topomer CoMFA模型三维等势图揭示了结构对活性的影响。并采用分子对接研究了配体和受体蛋白之间的结合。该模型为进一步探索黄酮类衍生物作为AChE抑制的构效关系,以及该类分子的结构设计奠定理论基础。The three-dimensional quantitative structure-activity relationship D-QSAR model of 44 Coumarin derivative AChE inhibitors was studied by Topomer CoMFA method.The interaction validation correlation coefficient q^(2) of the established Topmer CoMFA model is 0.606,the fitted phase relationship r^(2)=0.996,the standard estimation error SEE=0.046,and the Fisher test value F=891.096,it can be seen that the model is effective.The three-dimensional isopotential map of the Topomer CoMFA model reveals the influence of the structure on activity.Molecular docking was used to study the binding between ligands and receptor proteins.This model provides a theoretical basis for further exploring the structure-activity relationship of flavonoid derivatives as AChE inhibitors and the structure design of these molecules.

关 键 词：Topomer CoMFA AChE抑制剂 分子对接 香豆素衍生物 

分 类 号：O626[理学—有机化学]