基于CoMFA方法对氟喹啉-4-酮衍生物的分子建模与设计  

Molecular Modeling and Design of Fluoroquinolin-4-one Derivatives Based on CoMFA Approach

作　　者：冯长君[1] FENG Changjun(School of Material and Chemical Engineering,Xuzhou University of Technology,Xuzhou 221018,China)

机构地区：[1]徐州工程学院材料与化学工程学院,江苏徐州221018

出　　处：《徐州工程学院学报（自然科学版）》2024年第2期45-49,共5页Journal of Xuzhou Institute of Technology(Natural Sciences Edition)

基　　金：国家自然科学基金项目(21075138);结构化学国家重点实验室开放基金项目(2016028)。

摘　　要：基于比较分子力场分析法(CoMFA),建立了16个已知活性的氟喹啉-4-酮衍生物抗肝癌活性(K_(S))的三维定量构效关系(3D-QSAR)模型,并研究该类结构与生物活性之间的关系.CoMFA模型的交叉验证系数(Q^(2))为0.338,拟合验证系数(R^(2))是0.987.此3D-QSAR模型的预测值与实验值基本一致,表明该模型具有显著的统计学可靠性和预测能力.该模型中立体场、静电场贡献率依次为41.9%、58.1%.根据3D-QSAR模型分析结果进行分子设计并完成活性预测,预测结果印证了分析的合理性,为该系列化合物的结构优化提供了合理建议.In this paper,a 3D-QSAR model of 16 known anti-liver cancer activity(K_(S))fluoroquinoline-4-one derivatives was developed based on comparative molecular force field analysis(CoMFA)to investigate the relationship between the structures of the class and their biological activities.The cross-validation coefficients(Q^(2))of the CoMFA model is 0.338,and the fitting verification coefficients(R^(2))is 0.987.The predicted values of the model are basically consistent with the experimental values,and the model has significant statistical reliability and good predictive ability.In this model,the contributions of the steric and electrostatic fields were 41.9%and 58.1%,respectively.Subsequently,the molecular design was carried out and activity prediction was completed based on the results of 3D-QSAR modeling analysis.The prediction results corroborated the rationality of the analysis and provided reasonable suggestions for the structural optimization of this series of compounds.

关 键 词：氟喹啉-4-酮衍生物 抗肝癌活性 比较分子力场分析 三维定量构效关系 

分 类 号：R916[医药卫生—药学] O6-051[理学—化学]