| 细胞色素P450 1A2抑制剂的定量构效关系研究 |
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| 引用本文： | 吕庆章,杨英杰,李占潮,杨振华.细胞色素P450 1A2抑制剂的定量构效关系研究[J].计算机与应用化学,2007,24(2):177-181. |
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| 作者姓名： | 吕庆章 杨英杰 李占潮 杨振华 |
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| 作者单位： | 1. 河南师范大学化学与环境科学学院,河南,新乡,453007;湖南大学化学与化工学院,化学生物传感与计量学国家重点实验室,湖南,长沙,410082
2. 河南师范大学化学与环境科学学院,河南,新乡,453007 |
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| 基金项目： | 河南省杰出青年科学基金支助项目(061200260)，化学生物传感与计量学国家重点实验室(湖南大学)开放课题，河南省高校青年骨干教师资助计划 |
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| 摘 要： | 利用HyperChem软件包中的PM3半经验量子化学计算方法,将50个细胞色素氧化酶P450(CPY1A2)抑制剂,作几何结构优化和计算,选取一些可能会影响及pIC_(50)值的22个物理化学和电子结构参数,作为描述分子的变量进行QSAR研究,利用偏最小二乘(PLS),穷举回归(QLS)及人工神经网络方法(CGANN),以建立物理化学和电子结构等参数与其抑制活性之间的QSAR模型。结果表明:该类化合物的折射率较大、生成热较小,且log P取值在2．1～2．9之间时,具有较高的抑制细胞色素P450 CYP1A2的活性。
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| 关 键 词： | 细胞色素P4501A2抑制剂 偏最小二乘 人工神经网络 定量构效关系 |
| 文章编号： | 1001-4160（2007）02-177-181 |
| 修稿时间： | 2006-03-142006-05-28 |
QSAR studies on Cytochrome P4501A2 Inhibitors |
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| Lü Qingzhang,Yang Yingjie,Li Zhanchao,Yang Zhenhua.QSAR studies on Cytochrome P4501A2 Inhibitors[J].Computers and Applied Chemistry,2007,24(2):177-181. |
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| Authors: | Lü Qingzhang Yang Yingjie Li Zhanchao Yang Zhenhua |
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| Affiliation: | 1. College of Chemistry and Environmental Sciences, Henan Normal University, Xinxiang, 453007, Henan, China; 2. State Key Laboratory of Chemo/Biosensing and Chemoemtrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha, 410082, Hunan, China |
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| Abstract: | 50 cytochrome P450 1A2 inhibitors have been optimized and calculated using the empirical quantum chemistry method PM3 in the software bag of HyperChem.QSAR studies has been approached based on 22 parameters including physical-chemical and elec- tronic structure parameters which may work on the pIC_(50)values,using PLS,QLS and ANN methods.Among the 20 QSAR equations with the least root mean square deviation,the appearance probabilities of parameters log P,(log p)~2,refractivity,and heat of forma- tion were highest.The results show that it may be quadratic functional relationship between log P and the activities of cytochrome P450 1 A2 inhibitors.When the inhibitors have a larger refractivity and heat of formation,and the value of log P in the span 2.1 to 2.9,the activities of cytochrome P450 1 A2 inhibitors will be higher. |
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| Keywords: | Cytochrome P450 1A2 Inhibitor PLS ANN QSAR |
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