摘要
目的 建立酚类小分子透皮吸收的三维定量构效关系模型 ,指导具有透皮吸收活性的酚类小分子的药物开发研究。方法 利用比较分子力场分析方法 (CoMFA) ,建立一组具有透皮吸收活性酚类小分子的三维定量构效模型。结果 模型的交叉验证相关系数q2 =0 892 ,非交叉验证相关系数r2 =0 995 ,标准偏差SE =0 0 36 ,F =175 341。结论 该模型具有较好的预测能力 。
Objective To establish a 3-dimensional quantitative structure-activity relationship (3D-QSAR) model of small phenolic molecules in order to direct the development of the drugs with percutaneous absorptive activity of small phenolic molecules. Method The comparative Molecular Field Analysis was used to establish a series of 3D-QSAR models of small phenolic molecules with percutaneous absorptive activity. Results The models showed that the cross-validated correlative coefficient q 2=0.892, non-cross-validated correlative coefficient r 2=0.995, SE=0.036, and F=175.341. Conclusion The models possess rather good abilities of prediction, and show that the percutaneous absorptive activity can be increased if the the sizes of the substitute groups and negative charged groups are enlarged in the appointed regions.
出处
《北京中医药大学学报》
CAS
CSCD
北大核心
2003年第6期30-32,共3页
Journal of Beijing University of Traditional Chinese Medicine
基金
国家重点基础研究发展计划方剂关键科学问题的基础研究资助项目 (No .G19990 5 44 0 0 )
关键词
透皮吸收
酚类小分子
三维构效关系
Percutaneous Absorption
Small Phenolic Molecule
3-Dimensional Structure-Activity Relationship
