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首页> 外文期刊>Der Pharma Chemica: journal for medicinal chemistry, pharmaceutical chemistry and computational chemistry >QSAR rationales for the 5-HT6 antagonistic activity of Epiminocyclohepta[b]indoles
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QSAR rationales for the 5-HT6 antagonistic activity of Epiminocyclohepta[b]indoles

机译：表胺基环庚[b]吲哚的5-HT6拮抗活性的QSAR原理

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摘要

The 5-HT6 receptor binding affinities of the epiminocyclohepta[b]indole derivatives have been quantitatively expressed in terms of topological and molecular features. The analysis revealed that more number of rings (nBnz, nCIC and nR05) and lesser number of rotatable bonds (RBN) in molecular structure are advantageous to improve 5-HT6 receptor binding affinity. A higher value of the molecular topology and symmetry accounting parameters (SIC4, structural information content of 3-order neighborhood symmetry and IC5, information content index of 5- order neighborhood symmetry) is favorable to the activity. A lower value of atomic polarizabilities associated to path length 8 of the Geary autocorrelation (GATS8p) and more hydrophobicity of molecule (MLOGP) are favorable to activity. Presence or absence of certain structural fragments X- -CH..X (descriptor C-033), R- - N- -R or R- -N- - X (descriptor N-075) and more number of hydrogen atoms attached to sp or sp2 or sp3 hybridized carbon atoms (H- 047) in a molecular structure are also relevant for the binding affinity. The derived models and participating descriptors in them have suggested that the substituents of epiminocyclohepta[b]indole moiety have sufficient scope for further modification.
机译：表胺基环庚[b]吲哚衍生物的5-HT 6受体结合亲和力已根据拓扑和分子特征定量表达。分析表明，在分子结构中更多的环（nBnz，nCIC和nR05）和更少的可旋转键（RBN）有利于提高5-HT6受体的结合亲和力。较高的分子拓扑结构和对称性核算参数（SIC4、3阶邻域对称性的结构信息含量和IC5、5阶邻域对称性的信息含量指标）有利于该活性。与Geary自相关（GATS8p）的路径长度8相关的原子极化率值较低，而分子的疏水性（MLOGP）更多，则有利于活性。存在或不存在某些结构片段X- -CH..X（描述符C-033），R--N- -R或R- -N--X（描述符N-075）以及与之相连的氢原子数更多分子结构中的sp或sp2或sp3杂化的碳原子（H-047）也与结合亲和力有关。推导的模型和其中的参与描述符表明，表氨基环庚[b]吲哚部分的取代基具有进一步修饰的足够范围。

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