Enaminones 8: CoMFA and CoMSIA studies on some anticonvulsant enaminones
Enaminones 8: CoMFA and CoMSIA studies on some anticonvulsant enaminones
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DOI：
10.1016/j.bmc.2008.11.014
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发表时间：
2009-01-01
影响因子：
3.5
通讯作者：
Fang, Ya-Yin
中科院分区：
文献类型：
--
作者：
Jackson, Patrice L.;Scott, K. R.;Fang, Ya-Yin
采用比较分子场分析（CoMFA）和比较分子相似性指数分析（CoMSIA）对本实验室合成的26种不同结构的皮下注射戊四唑（scPTZ）活性烯胺酮类似物进行了3D-QSAR研究。CoMFA和CoMSIA被用来生成模型以进行估计。新的特定的结构和静电特征，增强结合到假定的GABA受体。3D-QSAR模型证明了预测活性抗惊厥剂烯胺酮的CLogP的可靠能力，导致CoMFA的q（2）为0.558，CoMSIA的q（2）为0.698。这两种模型的等高线图的结果提供了详细的了解新的烯胺酮衍生物作为潜在的抗惊厥药物的结构设计。(c)2008爱思唯尔有限公司保留所有权利。
3D-QSAR studies comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were carried out on 26 structurally diverse subcutaneous pentylenetetrazol (scPTZ) active enaminone analogues, previously synthesized in our laboratory. CoMFA and CoMSIA were employed to generate models to de. ne the specific structural and electrostatic features essential for enhanced binding to the putative GABA receptor. The 3D-QSAR models demonstrated a reliable ability to predict the CLogP of the active anticonvulsant enaminones, resulting in a q(2) of 0.558 for CoMFA, and a q(2) of 0.698 for CoMSIA. The outcomes of the contour maps for both models provide detailed insight for the structural design of novel enaminone derivatives as potential anticonvulsant agents. (c) 2008 Elsevier Ltd. All rights reserved.