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首页> 外文期刊>Archiv der Pharmazie >Molecular structure and QSAR study on antispasmodic activity of some xanthoxyline derivatives.
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Molecular structure and QSAR study on antispasmodic activity of some xanthoxyline derivatives.

机译：黄嘌呤氧基衍生物抗痉挛活性的分子结构和QSAR研究。

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摘要

Semi-empirical molecular orbital calculations at AM1 level were done with the aim to investigate the structure-activity relationships of antispasmodic activities of ten 2-(X-benzyloxy)-4,6-dimethoxyacetophenones with X = H, 4'-F, 4'-NO2, 4'-CH3, 4'-Cl, 3',4'-(CH3)2, 4'-OCH3, 4'-Br, 4'-OCH2C6H5, and 4'-C(CH3)3, against acetylcholine-induced contraction of the guinea pig ileum. The most significant quantum chemical descriptors for this series of compounds were the net atomic charges, nucleophilic and electrophilic frontier electron density, HOMO and LUMO orbitals, and reactivity indices. While no significant correlations were found employing molecular parameters such as heat of formation, dipole moment, molecular polarizability, and so on, good correlations were obtained using the reactivity indices of HOMO and LUMO orbitals at specific atoms of the molecules. These results indicate that the spatial distribution of HOMO and LUMO orbitals over these specific atoms play an important role for an increase ofbiological activity.
机译：进行了半经验的AM1分子轨道计算，目的是研究X = H，4'-F，4的10种2-（X-苄氧基）-4,6-二甲氧基苯乙酮的解痉活性的构效关系。 '-NO2、4'-CH3、4'-Cl，3'，4'-（CH3）2、4'-OCH3、4'-Br，4'-OCH2C6H5和4'-C（CH3）3对抗乙酰胆碱引起的豚鼠回肠收缩。该系列化合物最重要的量子化学描述符是净原子电荷，亲核和亲电前沿电子密度，HOMO和LUMO轨道以及反应指数。尽管使用诸如形成热，偶极矩，分子极化率等分子参数未发现显着相关性，但使用HOMO和LUMO轨道在分子特定原子上的反应指数获得了良好的相关性。这些结果表明，HOMO和LUMO轨道在这些特定原子上的空间分布对于增加生物活性起着重要作用。

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