摘要
基于比较分子力场分析(CoMFA)方法建立25种吡啶并嘧啶衍生物抗乳腺癌活性(pIC)的三维定量构效关系(3D-QSAR)。训练集中20个化合物用于建立预测模型,测试集6个化合物(含模板分子)作为模型验证。已建立的CoMFA模型的交叉验证系数(Rcv^2)、非交叉验证系数(R^2)分别为0.467、0.891,说明所建模型具有较强的稳定性和良好的预测能力。该模型中立体场、静电场对pIC的贡献率依次为40.8%、59.2%。基于此研究结果,设计了4个具有较高抗乳腺癌活性的新化合物,有待医学实验验证。
Based on the comparative molecular field analysis(CoMFA)method,three dimensional quantitative structure-activity relationships(3D-QSAR)between the molecular structures and their anti-breast cancer activity(pIC)of 25 pyridinopyrimidine derivatives were established.Twenty compounds in the training set were served to build the predicting models,and the test set of six compounds(containing template molecule 18)were used to validate the models.The coefficients of the cross-validation(Rcv^2)and non cross-validation(R^2)for CoMFA model established in this study were 0.467 and 0.891,respectively.The results showed that the model had strong stability and good predictability.In this model,the contributions of the steric and electrostatic fields were 40.8%and 59.2%,respectively.Base on the results and discussion,we also designed four novel molecules with satisfied predictions activity for the further experimental validation.
作者
冯惠
石春玲
冯长君
FENG Hui;SHI Chun-ling;FENG Chang-jun(School of Material and Chemical Engineering,Xuzhou University of Technology,Xuzhou 221018,China)
出处
《化学研究与应用》
CAS
CSCD
北大核心
2020年第8期1385-1389,共5页
Chemical Research and Application
基金
结构化学国家重点实验室开放基金(20160028)。
关键词
吡啶并嘧啶衍生物
抗乳腺癌活性
比较分子力场分析
分子设计
pyridinopyrimidine derivative
anti-breast cancer activity
comparative molecular field analysis
molecular design
