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

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

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。

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.