QSAR studies on diclofenac analogues as potent cyclooxygenase inhibitors using CoMFA and CoMSIA

被引：0
作者：
K. Arvind
K. Anand Solomon
S. S. Rajan
机构：
[1] Sri Sathya Sai Institute of Higher Learning,Department of Biosciences
[2] Sankar Foundation Research Institute,undefined
来源：
Medicinal Chemistry Research | 2014年 / 23卷
关键词：
CoMFA; CoMSIA; QSAR; Diclofenac;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
A series of 36 diclofenac analogues were analyzed for structure–activity relationship using CoMFA and CoMSIA. The CoMFA-based equation gave q2 = 0.625 and r2 = 0.973 compared to q2 = 0.773 and r2 = 0.959 for CoMSIA. The CoMSIA and CoMFA contours were analyzed and the structural features contributing to the enhancement of activity were identified. Based on the results obtained from these analysis two compounds were designed which show enhancement in activity compared to the parent compound. The new leads are predicted to be non-toxic through computational methods.
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页码：1789 / 1796
页数：7
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