薁醌和三卤代乙酰薁的电子结构与细胞毒性活性之间的关系。
Relationship between electronic structure and cytotoxic activity of azulenequinones and trihaloacetylazulenes.
作者信息
Kurihara Teruo, Satoh Rie, Miyagawa Takashi, Wakabayashi Hidetsugu, Motohashi Noboru, Sakagami Hiroshi
机构信息
Department of Chemistry, Faculty of Science, Josai University, Sakado, Saitama, Japan.
出版信息
In Vivo. 2007 Sep-Oct;21(5):715-20.
The relationship between the structure and cytotoxic activity of azulenequinones and trihaloacetylazulenes was investigated based on theoretical calculations. Four different dipole moments (mu(G), mu(ESP-G), mu(W) and mu(ESP-W)) and heats of formation (DeltaH(f)) of the azulenequinones [1-27] and trihaloacetylazulenes [28a,b-40a,b] were separately calculated in gas phase and aqueous solution using the conductor-like screening model/parametric method 3 (COSMO/PM3) method. The cytotoxic activity of azulenequinones was well correlated to DeltaDeltaH(f) HOMO energy and mu(ESP-w). The cytotoxic activity of trihaloacetylazulenes was correlated to DeltaDeltaH(f) LUMO energy and mu(ESP-W). QSAR may be applicable to predict the cytotoxicity of azulenequinones and trihaloacetylazulenes.
基于理论计算，研究了薁醌和三卤代乙酰薁的结构与细胞毒性活性之间的关系。使用导体类筛选模型/参数方法3（COSMO/PM3）分别在气相和水溶液中计算了薁醌[1 - 27]和三卤代乙酰薁[28a,b - 40a,b]的四种不同偶极矩（μ(G)、μ(ESP - G)、μ(W)和μ(ESP - W)）以及生成热（ΔH(f)）。薁醌的细胞毒性活性与ΔΔH(f) HOMO能量和μ(ESP - w)密切相关。三卤代乙酰薁的细胞毒性活性与ΔΔH(f) LUMO能量和μ(ESP - W)相关。定量构效关系可能适用于预测薁醌和三卤代乙酰薁的细胞毒性。
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