Three-Dimensional Quantitative Structural Activity Relationship (3D-QSAR) Studies of Some 1,5-Diarylpyrazoles Analogue Based Design of Selective Cyclooxygenase-2 Inhibitors 英文参考文献.docVIP

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Three-Dimensional Quantitative Structural Activity Relationship (3D-QSAR) Studies of Some 1,5-Diarylpyrazoles Analogue Based Design of Selective Cyclooxygenase-2 Inhibitors 英文参考文献.doc

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Three-Dimensional Quantitative Structural Activity Relationship (3D-QSAR) Studies of Some 1,5-Diarylpyrazoles Analogue Based Design of Selective Cyclooxygenase-2 Inhibitors 英文参考文献

Molecules 2000, 5, 945-955 molecules ISSN 1420-3049 ? 2000 by MDPI Three-Dimensional Quantitative Structural Activity Relationship (3D-QSAR) Studies of Some 1,5-Diarylpyrazoles: Analogue Based Design of Selective Cyclooxygenase-2 Inhibitors Gautam R. Desiraju1*, Bulusu Gopalakrishnan2, Ram K. R. Jetti1, Dayam Raveendra3, Jagarlapudi A. R. P. Sarma3 and Hosahalli S. Subramanya4 1School of Chemistry, University of Hyderabad, Hyderabad 500 046, India Tel.: +91-40-3011338, Fax: +91-40-3010567, E-mail: desiraju@uohyd.ernet.in 2Dept. of Medicinal Chemistry, NIPER, S. A. S. Nagar (Mohali), 160 062, India 3Molecular Modeling Group, Organic Division-I, Indian Institute of Chemical Technology, Hyderabad 500 007, India Tel.: +91-417173876 (Ext: 2619), Fax: +91-40-7170512, E-mail: jarpsarma@iict.ap.nic.in 4Membrane Biology Division, Central Drug Research Institute, Lucknow, 226 001, India Received:17 February 2000;revised form:26 June 2000/Accepted:26 June 2000/Published:8 July 2000 Abstract: Selective cyclooxygenase inhibitors have attracted much attention in recent times in the design of new non-steroidal anti-inflammatory drugs (NSAID). 3D-QSAR studies have been performed on a series of 1,5-diarylpyrazoles that act as selective cyclooxygenase- 2 (COX-2) inhibitors, using three different methods: comparative molecular field analysis (CoMFA) with partial least squares (PLS) fit; molecular field analysis (MFA) and; receptor surface analysis (RSA) with genetic function algorithms (GFA). The analyses were carried out on 30 analogues of which 25 were used in the training set and the rest considered for the test set. These studies produced reasonably good predictive models with high cross-validated and conventional r2 values in all the three cases. Keywords: NSAID design, selective COX-2 inhibitors, 3D-QSAR, CoMFA, MFA, RSA. Introduction Cyclooxygenase (COX) converts arachidonic acid to prostaglandin (PG)H2 and subsequently to a number of other prostag