摘要
用Huckel分子轨道法计算了12个加锡果宁(Edulinine)类似物,并使用QSAR研究中的Hansch途径研究了它们对中枢神经系统抑制活性的各项药理指标与计算所获的分子轨道指数间的相关关系。结果表明生物活性仅与喹啉酮上2位羰基的碳氧两个原子的亲电超离域度之和S_C^E=O与3、4位双键的两个碳原子的亲电超离城变之和S_C^E有良好的线性关系。这表明加锡果宁类似物与受体作用机制可能是一个亲电作用过程。
Edulinine is one of the
active ingredients isolated from Chinese
herb Zanthoxylum Simulans Hance which
is widely distributed in China. According
to the pharmacological and preliminary
clinical tests, edulinine and its analogues
have potent activities on central nervous
system.
Attempts were made to study the
quantum pharmacology through Huckel
Molecular ordital and Hansch approach.
We caculated 12 edulinine analogues and
obtained various molecular orbital ndices,
isuch as E_(HOMO), E_(LUMO), bond order el-
ectron density net charge, frontal orbital
index etc.
The following equation was derived by
the regression of such data:
log1/C=2. 485-1. 501(+0.259) S_C^E=0+
2.777(+0.357) S_C^E=C
n=11; r=0.942; S=0.105; F=31.56
where 1/e represents anticovulsive activ-
ity, S_C^E=0 is the sum of electrophilic
superdelocalizability of carbonylcarbon a-
nd oxygen atoms of quionlinones: S_CE=C
is the sum of electrophilic superdelocali-
zability of α, β carbon atoms by the ca-
rbonyl group. As a result of regression
analys, we suggest that the mechanism
of edulinine analogues-receptor complex
my be a electrophilic process.
出处
《华西药学杂志》
CAS
CSCD
北大核心
1990年第3期125-128,共4页
West China Journal of Pharmaceutical Sciences
关键词
神经系统药物
加锡果宁
量子药理学
Edulinine analogues
Huckel Molecular Orbital
Quantum pharmacology Quantitative Structure-Activity Relationships (QSAR)