Molecules 2000, 5(7), 945-955; doi:10.3390/50700945
Article

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

Gautam R. Desiraju 1,* email, Bulusu Gopalakrishnan 2 , Ram K. R. Jetti 1 , Dayam Raveendra 3 , Jagarlapudi A. R. P. Sarma 3 email and Hosahalli S. Subramanya 4
1 School of Chemistry, University of Hyderabad, Hyderabad 500 046, India 2 Dept. of Medicinal Chemistry, NIPER, S. A. S. Nagar (Mohali), 160 062, India 3 Molecular Modeling Group, Organic Division-I, Indian Institute of Chemical Technology, Hyderabad 500 007, India 4 Membrane Biology Division, Central Drug Research Institute, Lucknow, 226 001, India
* Author to whom correspondence should be addressed.
Received: 17 February 2000; in revised form: 26 June 2000 / Accepted: 26 June 2000 / Published: 8 July 2000
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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

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MDPI and ACS Style

Desiraju, G.R.; Gopalakrishnan, B.; Jetti, R.K.R.; Raveendra, D.; Sarma, J.A.R.P.; Subramanya, H.S. Three-Dimensional Quantitative Structural Activity Relationship (3D-QSAR) Studies of Some 1,5-Diarylpyrazoles: Analogue Based Design of Selective Cyclooxygenase-2 Inhibitors. Molecules 2000, 5, 945-955.

AMA Style

Desiraju GR, Gopalakrishnan B, Jetti RKR, Raveendra D, Sarma JARP, Subramanya HS. Three-Dimensional Quantitative Structural Activity Relationship (3D-QSAR) Studies of Some 1,5-Diarylpyrazoles: Analogue Based Design of Selective Cyclooxygenase-2 Inhibitors. Molecules. 2000; 5(7):945-955.

Chicago/Turabian Style

Desiraju, Gautam R.; Gopalakrishnan, Bulusu; Jetti, Ram K.R.; Raveendra, Dayam; Sarma, Jagarlapudi A.R.P.; Subramanya, Hosahalli S. 2000. "Three-Dimensional Quantitative Structural Activity Relationship (3D-QSAR) Studies of Some 1,5-Diarylpyrazoles: Analogue Based Design of Selective Cyclooxygenase-2 Inhibitors." Molecules 5, no. 7: 945-955.

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