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。
14 Conformations of organic chloridates are optimized with AMl, a semiempirical method of quantum chemistry, anti the parameters 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 chloridatcs 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.
出处
《安庆师范学院学报（自然科学版）》
2006年第3期7-8,共2页
Journal of Anqing Teachers College(Natural Science Edition)
基金
安徽省教育厅自然科学基金(2006KJ156B)。
