摘要
运用比较分子力场分析对28个氨基吡唑并吡啶二芳基脲类VEGFR-2酪氨酸激酶抑制剂进行了三维定量构效关系研究。所得CoMFA模型交叉验证系数q2=0.681,回归系数r2=0.958,统计方差比F=64.964,影响药效的立体场和静电场的贡献分别为65.7%和34.3%。CoMFA模型的三维等值图为化合物的结构改造提供了参考。
The three dimensional structure activity relationship was studied on a series of aminopyrazolopyridine diaryl urea VEGFR-2 tyrosine kinase inhibitors by comparative molecular field analysis （CoM- FA）. The results indiated that the CoMFA model had a cross validated coefficient q^2 of 0. 681 and the relation non-cross validated coefficient r^2 of 0. 958. The F value was 64. 964. The contributions of steric and electrostatic fields to the activity were 65.7% and 34.3% , respectively. The CoMFA model gave the basis on the structure modification of aminopyrazolopyridine diaryl urea VEGFR-2 tyrosine kinase inhibitors.
出处
《中山大学学报（自然科学版）》
CAS
CSCD
北大核心
2010年第1期57-61,共5页
Acta Scientiarum Naturalium Universitatis Sunyatseni
基金
广州市粤港关键领域重点突破资助项目(2006z1-E6021)
关键词
三维定量构效关系
比较分子力场分析
氨基吡唑并吡啶二芳基脲类
VEGFR-2酪氨酸激酶抑制剂
three dimensional quantitative structure activity relationship （3D-QSAR）
comparative molecular field analysis （CoMFA）
aminopyrazolopyridine diaryl urea
VEGFR-2 tyrosine kinase inhibitors
