1,5-二芳基吡唑类环氧合酶-1选择性抑制剂的CoMFA研究

The COMFA study on 1,5-diarylpyrazole class of cyclooxygenase-2 selective inhibitors

目的:应用比较分子力场法(CoMFA)研究一系列1,5-二芳基吡唑类对环氧合酶-1选择性抑制剂三维定量构效关系,为进一步药物设计提供理论依据.方法和结果:在研究的14个化合物中,用比较分子力场法得到1个CoMFA模型,交叉验证系数q2为0.818,具有较高的预测能力及合理性,非交叉验证模型相关系数r2为0.958,标准偏差为0.077,F为79.834;并依据模型设计,预测了几个具有较高活性的化合物.结论:此模型对设计和预测高活性的1,5-二芳基吡唑类环氧合酶-1选择性抑制剂有一定可靠性.

CoMFA （ comparative molecular field analysis） models of the 1,5-diarylpyrazoles of cyclooxygenase -1 selective in hibitors was established using the advanced 3D-QSAR method in order to give a theoretical basis to design new inhibitors. The crossvalidated coefficinet q^2 of one model reached 0. 818, the non-crossvalidated coefficient r^2 was 0. 958, the standard deviation was 0. 077 and F was 79. 834. The CoMFA models of 1,5- diarylpyraxoles reveal the relationship between COX-1 bioactivity and structure, and are helpful to further design new inhibitors with hight bioactivity.