上海海洋大学学报2011，Vol.20Issue(5)：773-778,6.
基于分子电性距离矢量的CDK4抑制剂Fascaplysin定量构效关系研究
QSAR study on CDK4 inhibitors of marine Fascaplysin analogues based upon MEDV-13
摘要
Abstract
The unique marine ecosystem is more and more recognized as a source of extremely potent natural anticancer agents.The Molecular Electronegativity Distance Vector（MEDV-13） was used to describe the chemical structure of 44 Fascaplysin analogues,and resulting in a quantitative structure-property relationship（QSAR） model of six parameters on IC50 for CDk4 using variable selection and modeling based on prediction（VSMP）,which was validated ty LOO method and external test set were respectively.The obtained model shows good estimation ability and strong predictive power for the external samples with a calibrated correlation coefficient of r=0.923 9 and LOO validated correlation coefficient of q=0.878 9.Last,the influences of each index on activity were calculated by its relative or fraction contribution.The results revealed that the main structural factors influencing the bioactivities are =C-（or-C-）、〉C-、〉N-、-O-and benzene site in biphenyl,and para-biphenyl is advantageous to activity.关键词
Fascaplysin/CDK4/分子电性距离矢量/定量结构-活性关系Key words
XIE Tian-bao,YIN Chun-sheng,YANG Hong （College of Marine Sciences,Shanghai Ocean University,Shanghai 201306,China）Fascaplysin/CDK4/MEDV-13/QSAR分类
海洋科学引用本文复制引用
谢天宝,印春生,杨红..基于分子电性距离矢量的CDK4抑制剂Fascaplysin定量构效关系研究[J].上海海洋大学学报,2011,20(5):773-778,6.基金项目
上海市教育委员会重点学科建设项目 （）
