self-organizing molecular field analysis on a new series of cox-2 selective inhibitors 1,5-diarylimidazoles自组织的分子场分析的新系列选择性cox - 2抑制剂1,5-diarylimidazoles.pdfVIP

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self-organizing molecular field analysis on a new series of cox-2 selective inhibitors 1,5-diarylimidazoles自组织的分子场分析的新系列选择性cox - 2抑制剂1,5-diarylimidazoles.pdf

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self-organizing molecular field analysis on a new series of cox-2 selective inhibitors 1,5-diarylimidazoles自组织的分子场分析的新系列选择性cox - 2抑制剂1,5-diarylimidazoles

Int. J. Mol. Sci. 2006, 7, 220-229 International Journal of Molecular Sciences ISSN 1422-0067 © 2006 by MDPI /ijms/ Self-Organizing Molecular Field Analysis on a New Series of COX-2 Selective Inhibitors: 1,5-Diarylimidazoles Shunlai Li * and Yan Zheng College of Science, Beijing University of Chemical technology, Beijing 100029, People’s Republic of China * Author to whom correspondence should be addressed; E-mail: lishunlai@ Received: 12 June 2006 / Accepted: 21 July 2006 / Published: 26 July 2006 Abstract: Self-organizing molecular field analysis (SOMFA), a simple three-dimensional quantitative structure–activity relationship (3D-QSAR) method is used to study the correlation between the molecular properties and the anti-inflammatory biological activities of a new series of 1,5-Diarylimidazoles that act as selective COX-2 inhibitors. The statistical results, cross-validated rCV2 (0.507) and non cross-validated r2 (0.546), show a satisfied predictive ability. Keywords: NSAID design, selective COX-2 inhibitors, 3D-QSAR, SOMFA. 1. Introduction Nonsteroidal anti-inflammatory drugs (NSAIDs) [1] display their anti-inflammatory actions primarily through the inhibition of cyclooxygenase (COX), which catalyzes converts arachidonic acid to prostaglandin (PG)H2 [2] and subsequently to a number of other prostaglandins which are potent mediators of inflammation. Cyclooxygenase exists in at least two different isofor