QSAR models of cytochrome P450 enzyme 1A2 inhibitors using CoMFA, CoMSIA and HQSAR.
QSAR models of cytochrome P450 enzyme 1A2 inhibitors using CoMFA, CoMSIA and HQSAR.
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使用COMFA，COMSIA和HQSAR的细胞色素P450酶1A2抑制剂的QSAR模型。
DOI：
10.1080/1062936x.2011.623320
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发表时间：
2011-10
影响因子：
3
通讯作者：
Stevens CL
中科院分区：
文献类型：
--
作者：
Sridhar J;Foroozesh M;Stevens CL
采用比较分子场分析（CoMFA）、比较分子相似性分析（CoMSIA）和全息图QSAR （HQSAR）方法对细胞色素P450酶1A2抑制剂的内部数据库进行定量构效关系（QSAR）研究。该数据库由36个具有不同核心结构的活性分子组成。以含19个分子的萘亚结构序列为模型，CoMFA交叉验证值q2为0.667，Pearson相关系数r2为0.976；CoMSIA q2值为0.616，r2值为0.985；HQSAR q2为0.652，r2为0.917。采用苯亚结构对34个分子进行排列，得到了可接受的CoMFA模型，q2值为0.5，r2值为0.991。根据所考虑的分子的核心结构，将根据这些模型的结果设计新的CYP1A2抑制剂。
Quantitative structure–activity relationship (QSAR) studies were conducted on an in-house database of cytochrome P450 enzyme 1A2 inhibitors using the comparative molecular field analysis (CoMFA), comparative molecular similarity analysis (CoMSIA) and hologram QSAR (HQSAR) approaches. The database consisted of 36 active molecules featuring varied core structures. The model based on the naphthalene substructure alignment incorporating 19 molecules yielded the best model with a CoMFA cross validation value q2 of 0.667 and a Pearson correlation coefficient r2 of 0.976; a CoMSIA q2 value of 0.616 and r2 value of 0.985; and a HQSAR q2 value of 0.652 and r2 value of 0.917. A second model incorporating 34 molecules aligned using the benzene substructure yielded an acceptable CoMFA model with q2 value of 0.5 and r2 value of 0.991. Depending on the core structure of the molecule under consideration, new CYP1A2 inhibitors will be designed based on the results from these models.