Three-dimensional quantitative structural activity relationship (3D-QSAR) studies of some 1,5-diarylpyrazoles: Analogue based design of selective cyclooxygenase-2 inhibitors

被引:26
作者
Desiraju, GR [1 ]
Gopalakrishnan, B
Jetti, RKR
Raveendra, D
Sarma, JARP
Subramanya, HS
机构
[1] Univ Hyderabad, Sch Chem, Hyderabad 500046, Andhra Pradesh, India
[2] NIPER, Dept Med Chem, Sas Nagar 160062, Punjab, India
[3] Indian Inst Chem Technol, Organ Div 1, Mol Modeling Grp, Hyderabad 500007, Andhra Pradesh, India
[4] Cent Drug Res Inst, Div Membrane Biol, Lucknow 226001, Uttar Pradesh, India
关键词
NSAID design; selective COX-2 inhibitors; 3D-QSAR; CoMFA; MFA; RSA;
D O I
10.3390/50700945
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
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 r(2) values in all the three cases.
引用
收藏
页码:945 / 955
页数:11
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