摘要
目的应用多元线性回归方法研究喹诺酮类药物的分子结构和半衰期间的定量构动关系(QSPR)。方法利用Hyperchem和Chemoffice软件计算了25个喹诺酮类药物的结构参数和电性参数。随机选取20个药物做训练集以建立QSPR模型,5个常用药物做检验集以检验模型的准确性。结果影响喹诺酮半衰期的主要参数EHOMO,φ3,LogP,DM4个分子描述符进入模型,模型复相关系数达0.958。检验集的计算值与实验值复相关系数达0.924。结论所建立的模型能够很好地预测喹诺酮类药物的半衰期,并有效地描述其影响因素。
OBJECTIVE To study the quantitative structure-pharmacokinetic relationship （QSPR） ofquinolones compounds between molecular structure parameters and half life（t1/2） by multivariate linear regression. METHODS Molecular descriptors of 25 quinolones compounds were calculated using hyperchem and chemoffice software 20 quinolones compounds were selected stochastically as the training set to develop the QSPR model and 5 residual was used to test the predict effect of the QSPR model. RESULTS The corresponding QSPR model containing five molecular descriptors EHOMO, φ3,LogP, DM was established with r as 0.958 of the training set and 0.924 of the test set. CONCLUSION The model have good predictive ability and can be used to study the major molecular descriptors related with t1/2 of quinolones compounds.
出处
《中国药学杂志》
CAS
CSCD
北大核心
2009年第14期1097-1100,共4页
Chinese Pharmaceutical Journal
关键词
喹诺酮
半衰期
定量构动关系
quinolones
half life
quantitative structure-pharmacokinetic relationship
