Self-Organizing Molecular Field Analysis on a New Series of COX-2 Selective Inhibitors: 1,5-Diarylimidazoles

International Journal of Molecular Sciences

Shunlai Li¹ 

[1] College of Science, Beijing University of Chemical technology, Beijing 100029, People’s Republic of China

关键词: NSAID design;    selective COX-2 inhibitors;    3D-QSAR;    SOMFA.;   

DOI  :  10.3390/i7070220

来源: mdpi

【 摘 要 】

Self-organizing molecular field analysis (SOMFA), a simple three-dimensionalquantitative structure–activity relationship (3D-QSAR) method is used to study the correlationbetween the molecular properties and the anti-inflammatory biological activities of a new series of1,5-Diarylimidazoles that act as selective COX-2 inhibitors. The statistical results, cross-validated r_CV² (0.507) and non cross-validated r² (0.546), show a satisfied predictive ability.

【 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.