| 苯胺衍生物对肝细胞毒性构效关系的量子化学研究 |
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| 引用本文： | 罗一帆,许旋. 苯胺衍生物对肝细胞毒性构效关系的量子化学研究[J]. 中国药物化学杂志, 2000, 10(3): 184-186 |
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| 作者姓名： | 罗一帆 许旋 |
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| 作者单位： | [1]中山医科大学天然药物研究室,广州 [2]华南师范大学化学系,广州 |
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| 摘 要： | 应用ＣＮＤＯ／２量子化学方法计算２８个苯胺衍生物分子的电子结构,探讨了药物分子的电子结构对肝细胞毒性三项指标的关系,结果得到了三个反映苯胺衍生物对肝细胞毒性的定量构效关系（ＱＳＡＲ）的回归方程：ｐＴＣ５０＝５．４１７＋０．６７９ＥＨＯＭＯ;ｐＳＤＨ＝－５．３８９－１．３５３ＳＱＲ－０．３４６ＥＨＯＭＯ;ｐＬＤＨ＝－６．０９４－１．５５６ＳＱＲ－０．３０６ＥＨＯＭＯ。根据所得的ＱＳＡＲ方程可预测化合
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| 关 键 词： | 苯胺衍生物 肝细胞毒性 构效关系 量子化学方法 |
A Quantum Chemical Study on the Structure-Activity Relationships of Cytotoxicity of Phenylamine Derivatives to Rat Hepatocytes |
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| Luo YifanXu Xuan. A Quantum Chemical Study on the Structure-Activity Relationships of Cytotoxicity of Phenylamine Derivatives to Rat Hepatocytes[J]. Chinese Journal of Medicinal Chemistry, 2000, 10(3): 184-186 |
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| Authors: | zze" >Luo YifanXu Xuan |
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| Affiliation: | Luo Yifan(Dept.of Natural Pharmaceuticals,Sun Yat-sen Univ.of Medical Sciences,Guangzhou 510089)Xu Xuan(Dept.of Chem.,South China Normal Univ.,Guangzhou 510089) |
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| Abstract: | The purpose of this paper is to study the quantitative relationships between the structures of phenylamine derivatives and their cytotoxicity to rat hepatocyte on the electron level.They were studied by using the CNDO/2 quantum chemical method,28 phenylamine derivatives were calculated.Thus,3 quantitative structure-activity relationships were obtained:<1>pTC 50 = 5.417 0.679 E HOMO ,<2>pSDH=-5.389-1.353 SQR -0.346 E HOMO ,<3>pLDH =-6.094-1.556 SQR -0.306 E HOMO .The equations obtained in the paper could predict the cytotoxicities of phenylamine derivatives to rat hepatocyte. |
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| Keywords: | phenylamine derivatives cytotoxicity of rat hepatocyte QSAR quantum chemical method |
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