化工技术与开发
化工技術與開髮
화공기술여개발
TECHNOLOGY & DVELOPMENT OF CHEMICAL INDUSTRY
2014年
2期
36-38,44
,共4页
易位体比较分子场(TopomerCoMFA)%姜黄素类似物%抗肿瘤活性%定量构效关系
易位體比較分子場(TopomerCoMFA)%薑黃素類似物%抗腫瘤活性%定量構效關繫
역위체비교분자장(TopomerCoMFA)%강황소유사물%항종류활성%정량구효관계
TopomerCoMFA%curcuminoids%antitumor activity%quantitative structure-activity relationship
易位体比较分子场（TopomerCoMFA）是一种快速、基于片段分析、可以用于预测官能团、优化生物活性或结构的3D-QSAR方法。采用TopomerCoMFA对20个姜黄素及其类似物进行三维定量构效关系研究，建立有效的TopomerCoMFA模型，其交叉验证相关系数q2=0.593，非交叉相关系数r2=0.995，表明该模型合理、可信，并具有良好的预测能力。
易位體比較分子場（TopomerCoMFA）是一種快速、基于片段分析、可以用于預測官能糰、優化生物活性或結構的3D-QSAR方法。採用TopomerCoMFA對20箇薑黃素及其類似物進行三維定量構效關繫研究，建立有效的TopomerCoMFA模型，其交扠驗證相關繫數q2=0.593，非交扠相關繫數r2=0.995，錶明該模型閤理、可信，併具有良好的預測能力。
역위체비교분자장（TopomerCoMFA）시일충쾌속、기우편단분석、가이용우예측관능단、우화생물활성혹결구적3D-QSAR방법。채용TopomerCoMFA대20개강황소급기유사물진행삼유정량구효관계연구，건립유효적TopomerCoMFA모형，기교차험증상관계수q2=0.593，비교차상관계수r2=0.995，표명해모형합리、가신，병구유량호적예측능력。
Three-dimensional quantitative structure-activity relationship of 20 curcuminoids and their analogue were studied by TopomerCoMFA. Efficient TopomerCoMFA model were established. The coefficient q2 of cross validation was 0.593, and the coefifcient r2 of non-cross validation was 0.995. It was showed that this model was reasonable and credible, and hadgood predictive ability.
