| 有机氯化物的定量结构-活性关系研究 |
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| 引用本文： | 彭艳芬,刘天宝,李宝宗.有机氯化物的定量结构-活性关系研究[J].安庆师范学院学报(自然科学版),2006,12(3):7-8. |
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| 作者姓名： | 彭艳芬 刘天宝 李宝宗 |
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| 作者单位： | 池州师范专科学校,化学系,安徽,池州,247100;苏州大学,化学化工学院,江苏,苏州,215123 |
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| 基金项目： | 安徽省教育厅自然科学基金资助项目（2006KJ156B）. |
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| 摘 要： | 应用分子力学方法MM~+和半经验量子化学AM1法得到了14种有机氯化物的优势构象,利用量子化学算法和分子图形学技术获得电子结构、几何结构和拓扑结构参数,并将这些参数与有机氯化物对细胞核的损害能力相关联。结果表明：有机氯化物对细胞核的损害能力与分子的水化能、分子质量和氯原子的净电荷的相关性较好,成功地建立了14种有机氯化物的构效关系式。
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| 关 键 词： | 有机氯化物 AM1 定量构效关系 |
| 文章编号： | 1007-4260（2006）03-0007-02 |
| 收稿时间： | 2006-03-29 |
| 修稿时间： | 2006年3月29日 |
Relationships between the Quantitative Structures and the Activities of Organic Chloridates |
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| PENG Yan-Fen,LIU Tian-Bao,LI Bao-Zong.Relationships between the Quantitative Structures and the Activities of Organic Chloridates[J].Journal of Anqing Teachers College(Natural Science Edition),2006,12(3):7-8. |
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| Authors: | PENG Yan-Fen LIU Tian-Bao LI Bao-Zong |
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| Institution: | 1 Department of Chemistry, Chizhou Teachers College, Chizhou, 247100, China; 2 Department of Chemistry, Suzhou Univ., Suzhou 215123, China |
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| Abstract: | 14 Conformations of organic chloridates are optimized with AMI,a semiempirical method of quantum chemistry, and the paramcters of the electronic structures,geometric structures and topological structures are obtained with the computation method of quantum chemistry and the molecular iconography.Then these parameters are correlated with the inhibition activities of the organic chloridates to the degree of damage for caryon.The study shows that the inhibition activities of the organic chloridates to the degree of damage for caryon are well correlated with the hydration energy of molecule,the molecular weight and the net charge of chlorine.So a relational expression of QSAR for 14 organic chloridates is established successfully. |
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| Keywords: | the organic chloridate AM1 QSAR |
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