[1]冯长君.喹唑啉衍生物抗胃癌活性的CoMFA模型[J].徐州工程学院学报(自然科学版),2022,(1):31-35.
　FENG Changjun.CoMFA Model of Anti-gastric Cancer Activity of Quinazoline Derivatives[J].Journal of Xuzhou Institute of Technology(Natural Sciences Edition),2022,(1):31-35.
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喹唑啉衍生物抗胃癌活性的CoMFA模型()
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《徐州工程学院学报》（自然科学版）[ISSN:1674-358X/CN:32-1789/N]

卷:
期数:
2022年第1期
页码:
31-35
栏目:
化学工程
出版日期:
2022-03-30

文章信息/Info

Title:
CoMFA Model of Anti-gastric Cancer Activity of Quinazoline Derivatives
文章编号:
1674-358X(2022)01-0031-05
作者:
冯长君
(徐州工程学院 材料与化学工程学院,江苏 徐州 221018)
Author(s):
FENG Changjun
(School of Material & Chemical Engineering, Xuzhou University of Technology, Xuzhou 221018, China)
关键词:
喹唑啉衍生物;  抗胃癌活性;  比较分子力场分析;  分子设计
Keywords:
quinazoline derivative;  anti-gastric cancer activity;  comparative molecular field analysis;  molecular design
分类号:
X171.5; O6-051
文献标志码:
A
摘要:
基于比较分子力场分析(CoMFA)方法建立23种喹唑啉衍生物抗胃癌活性(pMG)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16号模板分子及2个新设计的分子)作为模型验证.建立的CoMFA模型的交叉验证系数(Q2)、非交叉验证系数(R2)分别为0.312、0.854,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、静电场贡献率依次为62.6%、37.4%,表明影响抗胃癌活性(pMG)的主要因素是取代基的疏水性和空间位阻,其次是取代基的库仑力、氢键及配位.基于该研究结果,设计了2个具有较高抗胃癌活性的新化合物.
Abstract:
Based on the comparative molecular field analysis(CoMFA)method, three dimensional quantitative structure-activity relationships(3D-QSAR)between the molecular structures and their anti-gastric cancer activity(pMG)of 23 quinazoline derivatives were established. Twenty compounds in the training set were served to build the predicting models, and the six compounds(containing template molecule 16 and newly designed two molecules)in the test set were used to validate the models. The coefficients of the cross-validation(Q2)and non-cross-validation(R2)for CoMFA model established in this study are 0.312 and 0.854, respectively. The results show that the model has strong stability and good predictability. In this model, the contributions of the steric and electrostatic fields were 62.6% and 37.4%, respectively, indicating that the main factors to impact on pMG are the hydrophobic factor and steric hindrance of substituted groups, followed by Coulomb force, hydrogen bonds and coordination of substituted groups. Based on the results of this study, two new compounds with high anti-gastric cancer activity were designed.

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(责任编辑 崔思荣)

备注/Memo

备注/Memo:
收稿日期:2021-10-29
基金项目: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)
作者简介:冯长君(1954—),男,教授,主要从事药物构效关系研究.
更新日期/Last Update: 2022-03-30