闵勇, 易平, 古昆, 邱明华. 1,5-二芳基吡唑类环氧合酶-1选择性抑制剂的CoMFA研究[J]. 云南大学学报(自然科学版), 2005, 27(5): 429-433.
引用本文: 闵勇, 易平, 古昆, 邱明华. 1,5-二芳基吡唑类环氧合酶-1选择性抑制剂的CoMFA研究[J]. 云南大学学报(自然科学版), 2005, 27(5): 429-433.
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MIN Yong, YI Ping, GU Kun, QIU Min-hua. The COMFA study on 1,5-diarylpyrazole class of cyclooxygenase-2 selective inhibitors[J]. Journal of Yunnan University: Natural Sciences Edition, 2005, 27(5): 429-433.
Citation: MIN Yong, YI Ping, GU Kun, QIU Min-hua. The COMFA study on 1,5-diarylpyrazole class of cyclooxygenase-2 selective inhibitors[J]. Journal of Yunnan University: Natural Sciences Edition, 2005, 27(5): 429-433.
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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

    摘要
  • 摘要: 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.

     

    Abstract: CoMFA(comparative molecular field analysis)models of the 1,5-diarylpyrazoles of cyclooxyge-nase-1 selective in hibitors was established using the advanced 3D-QSAR method in order to give a theoret-ical basis to design new inhibitors.The crossvalidated coefficinet q2 of one model reached 0.818,the non-cross-validated coefficient r2 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.

     

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