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《ACTA PHARMACEUTICA SINICA》 1999-08
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THREE DIMENSIONAL QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP OF SELECTIVE CYCLOOXYGENASE 2 INHIBITORS

Lei Xinsheng(Lei XS), Zhu Qiqing(Zhu QQ), Qu Lingbo(Qu LB) and Guo Zongru(Guo ZR) (Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050)  
AIM: The discovery of cyclooxygenase 2(COX 2) provides a new target for designing nonsteroidal anti inflammatory drugs(NSAIDs) with less side effects. A series of inhibitors were analyzed in order to disclose the relationship between activity and structure. METHODS AND RESULTS: Forty four selective COX 2 inhibitors were investigated by means of dock and comparative molecular field analysis(CoMFA). Based upon the active conformation extracted from the SC 558/COX 2 complex all inhibitors were docked into receptor and aligned. The model from dock CoMFA showed higher ability to explain and predict the activity of selective COX 2 inhibitors, cross validated R cv 2=0 709, non cross validated r 2=0 911, F 5,38 =75 606, SE=0 242. CONCLUSION: The combination of dock CoMFA offers an approach to design new molecule.
【Fund】: 国家自然科学基金
【CateGory Index】: R962
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