| 附子中双酯型乌头碱类成分水解减毒机理的密度泛函理论研究 |
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| 引用本文： | 洪波,仇永清.附子中双酯型乌头碱类成分水解减毒机理的密度泛函理论研究[J].分子科学学报,2008,24(3):216-219. |
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| 作者姓名： | 洪波 仇永清 |
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| 作者单位： | 1. 吉林农业大学资源与环境学院,吉林长春,130118;东北师范大学化学学院功能材料化学研究所,吉林长春,130024
2. 东北师范大学化学学院功能材料化学研究所,吉林长春,130024 |
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| 基金项目： | 吉林农业大学科研启动基金博士启动基金 |
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| 摘 要： | 采用密度泛函理论B3LYP/6-31G*方法,对附子中的9种乌头碱类成分进行了量子化学理论研究,讨论了该类生物碱的结构和毒性的关系.结果表明,由于水解过程中C(8)和C(14)上基团的变化影响了分子的构型、电荷分布、前线分子轨道等性质,使分子与受体之间的作用减弱,毒性降低,生物碱分子的正电区域是发生作用的活性中心.
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| 关 键 词： | 附子 乌头碱类成分 毒性 构效关系 密度泛函理论 |
Theoretical study on the decreased toxicity mechanism of aconitine analogs in aconitum carmichaeli by density functional theory |
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| HONG Bo,QIU Yong-qing.Theoretical study on the decreased toxicity mechanism of aconitine analogs in aconitum carmichaeli by density functional theory[J].Journal of Molecular Science,2008,24(3):216-219. |
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| Authors: | HONG Bo QIU Yong-qing |
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| Abstract: | The density functional theory(B3LYP/6-31G*)was used to study 9 aconitine analogs and the relationship between structure and toxicity was discussed.The results indicated that the changes of groups connecting with C(8) and C(14) in hydrolytic process affected the molecular structures,charges distributions,and frontier molecular orbitals,which reduces the interaction between compound and captor corresponding to toxicity declined.The active center was the positive electricity region. |
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| Keywords: | aconitum carmichaeli Debx aconitine analogs toxicity structure-activity relationship density functional theory |
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