易平, 闵勇, 古昆, 邱明华. 硝基呋喃铵类化合物抗肺结核活性的CoMFA研究[J]. 云南大学学报(自然科学版), 2006, 28(1): 54-59.
引用本文: 易平, 闵勇, 古昆, 邱明华. 硝基呋喃铵类化合物抗肺结核活性的CoMFA研究[J]. 云南大学学报(自然科学版), 2006, 28(1): 54-59.
shu
YI Ping, MING Yong, GU Kun, QIU Ming-hua. The CoMFA study on nitrofuranylamides as novel antituberculosis agents[J]. Journal of Yunnan University: Natural Sciences Edition, 2006, 28(1): 54-59.
Citation: YI Ping, MING Yong, GU Kun, QIU Ming-hua. The CoMFA study on nitrofuranylamides as novel antituberculosis agents[J]. Journal of Yunnan University: Natural Sciences Edition, 2006, 28(1): 54-59.
shu

硝基呋喃铵类化合物抗肺结核活性的CoMFA研究

The CoMFA study on nitrofuranylamides as novel antituberculosis agents

    摘要
  • 摘要: 应用比较分子力场法(CoFMA)研究一系列硝基呋喃铵类化合物对活性的三维定量构效关系,为进一步药物设计提供理论依据.在研究的24个化合物中,用比较分子力场法得到一个CoFMA模型,交叉验证系数q2为0.655,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分别为0.915,标准偏差SE为0.472,F为57.183;此模型对设计和预测高活性的硝基呋喃铵类化合物有一定可靠性.

     

    Abstract: One CoMFA(comparative molecular field analysis)model of the nitrofuranylamides was established using the advanced 3D-QSAR method in order to give a theortical basis to design new drug.The crossvalidated coefficient q2 of one model reached 0.655,the non-crossvalidated coefficient r2 was 0.915,the standard deviation was 0.472 and F was 57.183.The CoMFA models of nitrofuranylamides reveal the relationship between bioactivity and structure,and are helpful to further design new drugs with high bioactivity.

     

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