肿瘤血管阻断剂黄酮-8-乙酸类衍生物的三维定量关系研究

3D-QSAR Studies of Flavone-8-acetic Acid Analoges Disrupting Tumour Blood Vessels

选择了肿瘤血管阻断剂黄酮-8-乙酸类衍生物,采用比较分子力场分析(CoMFA)和比较分子相似性指数分析(CoMSIA)方法进行三维定量构效关系的研究.33个化合物建立了预测模型,6个化合物作为训练集进行模型验证.其中CoMFA模型的交叉验证系数q2=0.621,最佳主成分数为4,标准偏差spress=0.345,非交叉相关系数r2=0.945,标准偏差s=0.131,F=120.455.CoMSIA模型的交叉验证系数q2=0.700,最佳主成分数为5,标准偏差spress=0.312,非交叉相关系数r2=0.946,标准偏差s=0.133,F=94.193.计算结果表明,构建的CoMFA和CoMSIA模型具有良好的预测能力,可用于指导该类化合物的设计.

Flavone-8-acetic acid analoges disrupting Tumour blood vessels were applied to 3D-QSAR analyses using the comparative molecular field analysis（CoMFA） and comparative molecular similarity in-dex analysis（CoMSIA） methods.Thirty-three compounds were served to establish the predicting models,which were validated by evaluation of the test set of six compounds.The best predictions were obtained with the CoMFA steric,electrostatic fields（q2=0.621,n=4,spress=0.345,r2=0.945,s=0.131,F=120.455） and with the CoMSIA combined steric and hydrophobic fields（q2=0.700,n=5,spress=0.312,r2=0.946,s=0.133,F=94.193）.With the guidance of the obtained model,some compounds with high activity would be designed.