Janus激酶2选择性抑制剂HipHop药效团模型与3D QSAR模型的建立  

Establishment of Janus kinase 2 selective inhibitor HipHop pharmacophore model and 3D QSAR model

作　　者：梁妍 陈小兵 黄丽芸 袁章林 董开心 刘燕华[1] 钟山裕 李豫园 许军[1] LIANG Yan;CHEN Xiaobing;HUANG Liyun;YUAN Zhanglin;DONG Kaixin;LIU Yanhua;ZHONG Shanyu;LI Yuyuan;XU Jun(School of Pharmacy,Jiangxi University of Traditional Chinese Medicine,Nanchang 330004,China;Gannan Health Vocational College,Ganzhou 341000,China)

机构地区：[1]江西中医药大学药学院,南昌330004 [2]赣南卫生健康职业学院,赣州341000

出　　处：《西北药学杂志》2021年第3期454-458,共5页Northwest Pharmaceutical Journal

基　　金：赣州市科技局科技重大科技项目(编号:赣市财教字[2017]179号)。

摘　　要：目的为Janus激酶2(JAK2)选择性抑制剂的设计提供指导。方法将从已报道文献中筛选出的27个JAK2选择性抑制剂小分子通过Discovery Studido 4.5软件的分子共同特征药效团(HipHop)定性算法与定量构效关系(QSAR)分别构建JAK2选择性抑制剂的模型。结果HipHop药效团模型具有较强的筛选能力,且可以预测化合物是否具有活性;3D QSAR模型不仅可以预测化合物的活性值,还对化合物的设计提供指导;二者结合应用更加有助于发现新型JAK2选择性抑制剂。结论HipHop药效团和3D QSAR模型方法可以寻找可能的抗癌药物JAK2抑制剂先导分子,为后续的研究奠定理论基础。Objective To provide guidance for the design of Janus kinase 2(JAK2)selective inhibitors.Methods Twenty-seven small JAK2 selective inhibitors selected from the reported literature were used to construct models of JAK2 selective inhibitors through the HipHop qualitative algorithm and quantitative structure-activity relationship(QSAR)of Discovery Studido 4.5 software.Results The HipHop pharmacophore model was workable and canpredict whether the compounds are active or not.The 3D QSAR model can not only predict the activity value of the compound,but also provide guidance for the design of compounds.The combined application is more conducive to discover novel JAK2 selective inhibitors.Conclusion The HipHop pharmacophore model and 3D QSAR model methods can find possible anticancer drug JAK2 inhibitor lead molecules,which is a theoretical foundation for subsequent research.

关 键 词：Janus激酶2(JAK2)选择性抑制剂 分子共同特征药效团 定量构效关系(QSAR)模型 

分 类 号：R914[医药卫生—药物化学]