醚对幼鼠毒性的QSAR研究

醚对幼鼠毒性的QSAR研究

刘天宝,彭艳芬

池州学院化学与食品科学系, 安徽池州 247000

收稿日期:1900-01-01 修回日期:1900-01-01 出版日期:2006-10-24 发布日期:2006-10-24
通讯作者: 刘天宝

QSAR study on etheric compounds toxicity to embryonic mice

LIU Tian-bao, PENG Yan-fen

Department of Chemistry and Food Science, Chizhou College, Chizhou 247000, Anhui, China

Received:1900-01-01 Revised:1900-01-01 Online:2006-10-24 Published:2006-10-24
Contact: LIU Tian-bao

摘要/Abstract

摘要： 用25种醚类化合物DFT-B3LYP／6-311G**全优化计算结构参数:分子最高占用轨道(E(HOMO))和最低空轨道能(E(LOMO))、分子次最高占用轨道(E(NHOMO))和次最低空轨道能(E(NLOMO))、分子总能量(ET)、氢原子所带的最高正电荷(QH)、最负原子的静电荷(Q-)、分子偶极矩(μ)和分子体积(V),对幼鼠毒性(pC)进行定量构效关系(QSAR)研究。结果表明: 醚类化合物对幼鼠的毒性与分子总能量(ET)和分子次最高占用轨道能(E(NHOMO))相关性较好,成功地建立了25种醚类化合物对幼鼠毒性的构效关系式,找出了影响醚类化合物对幼鼠毒性的主要结构因素。

关键词: 醚类化合物, 幼鼠, 定量构效关系 , 密度泛函理论

Abstract: The DFT-B3LYP method with the basis set 6-311G** was employed to calculate the molecular geometries and electronic structures of 25 etheric compounds. E(HOMO), E(LOMO), E(NHOMO), E(NLOMO), ET, QH, Q-, μ and V were selected as structural parameters to study the toxicity (pC) of such ethers to embryonic mice, which were used to establish the quantitative structureactivity relationships (QSAR). The results indicate that there is a good multivariate linear relationship between the experimental value of the toxicity to embryonic mice and the total energy of molecules (ET), the secondary highest occupied orbital energies (E(NHOMO)). The principle structural factors having an effect on the toxicity to embryonic mice were discussed.

Key words: QSAR , density functional theory, larval mouse, etheric compound

中图分类号:

O641

刘天宝,彭艳芬 . 醚对幼鼠毒性的QSAR研究[J]. J4, 2008, 43(3): 10-12 .

LIU Tian-bao,PENG Yan-fen . QSAR study on etheric compounds toxicity to embryonic mice[J]. J4, 2008, 43(3): 10-12 .

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