促分裂原活化蛋白激酶激活的蛋白激酶-2全新抑制剂的3D-QSAR研究

促分裂原活化蛋白激酶激活的蛋白激酶-2(MK-2)可以作为治疗类风湿性关节炎(RA)的靶标,并显示出巨大的潜力,此类酶的抑制剂用于治疗RA具有相当好的疗效,一系列β咔啉衍生物对于MK-2具有高的活性和选择性。通过自组织分子场(SoMFA)分析方法建立了MK-2抑制剂———β咔啉衍生物的三维定量构效关系(3D-QSAR)模型。SoMFA模型的相关系数r2=0.731,交叉验证相关系数q2=0.686,标准偏差s=0.388,Fisher检验值F=63.538。该模型具有很好的稳定性和较为满意的预测能力。

3D-QSAR study for novel inhibitors of mitogen activated protein kinase-activated protein kinase 2

The mitogen-activated protein kinase-activated protein kinase 2(MK-2) has been received a significant interesting for a potential target to treating RA.A 3D-QSAR model was obtained by using self-organizing molecular field analysis(SoMFA) on a series of β-carboline derivatives with highly potent and selective inhibition for MK-2.The statistical result shows that the square of correlation coefficient(r2),cross-validated square of correlation coefficient(q2),standard error(s) and Fisher check value(F) are 0.731,0.686,0.388 and 63.538 respectively.The model has good stability and satisfied predictive ability.