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

Molecules

Gautam R. Desiraju¹  Bulusu Gopalakrishnan¹  Ram K. R. Jetti¹  Dayam Raveendra¹  Jagarlapudi A. R. P. Sarma¹ 

[1] ¹School of Chemistry, University of Hyderabad, Hyderabad 500 046, India

关键词: NSAID design;    selective COX-2 inhibitors;    3D-QSAR;    CoMFA;    MFA;    RSA;   

DOI  :  10.3390/50700945

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.