3D-QSAR Studies on Thiazolidin-4-one S1P<sub>1</sub> Receptor Agonists by CoMFA and CoMSIA

Chuiwen Qian; Gaokeng Xiao; Jialiang Guo; Junxia Zheng; Li Huang; Longyi Rao; Pinghua Sun; Wei Chao; Zhaoqi Yang

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3D-QSAR Studies on Thiazolidin-4-one S1P₁ Receptor Agonists by CoMFA and CoMSIA

机译：CoMFA和CoMSIA对噻唑烷丁-4-酮S1P _{1 受体激动剂的3D-QSAR研究}

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Selective S1P₁ receptor agonists have therapeutic potential to treat a variety of immune-mediated diseases. A series of 2-imino-thiazolidin-4-one derivatives displaying potent S1P₁ receptor agonistic activity were selected to establish 3D-QSAR models using CoMFA and CoMSIA methods. Internal and external cross-validation techniques were investigated as well as some measures including region focusing, progressive scrambling, bootstraping and leave-group-out. The satisfactory CoMFA model predicted a q2 value of 0.751 and an r2 value of 0.973, indicating that electrostatic and steric properties play a significant role in potency. The best CoMSIA model, based on a combination of steric, electrostatic, hydrophobic and H-bond donor descriptors, predicted a q2 value of 0.739 and an r2 value of 0.923. The models were graphically interpreted using contour plots which gave more insight into the structural requirements for increasing the activity of a compound, providing a solid basis for future rational design of more active S1P₁ receptor agonists.

机译：选择性S1P _{1 受体激动剂具有治疗多种免疫介导疾病的潜力。选择了一系列具有较强S1P _{1 受体激动活性的2-亚氨基-噻唑烷酮-4-酮衍生物，利用CoMFA和CoMSIA方法建立3D-QSAR模型。研究了内部和外部交叉验证技术以及一些措施，包括区域聚焦，渐进式加扰，自举和离开分组。令人满意的CoMFA模型预测q 2 值为0.751，r 2 值为0.973，表明静电和位阻性质在效价中起重要作用。最好的CoMSIA模型基于空间，静电，疏水和H键供体描述符的组合，预测q 2 值为0.739，r 2 值为0.923。使用等高线图对模型进行了图形化解释，该等高线图使人们对增加化合物活性的结构要求有了更深入的了解，为将来更合理设计S1P _{1 受体激动剂提供了坚实的基础。}}}

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《International Journal of Molecular Sciences》 |2011年第10期|共15页
作者
Chuiwen Qian; Gaokeng Xiao; Jialiang Guo; Junxia Zheng; Li Huang; Longyi Rao; Pinghua Sun; Wei Chao; Zhaoqi Yang;
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6. 3D-QSAR Studies on Thiazolidin-4-one S1P1 Receptor Agonists by CoMFA and CoMSIA [O] . Chuiwen Qian, Junxia Zheng, Gaokeng Xiao, 2011

机译：CoMFA和CoMSIA对噻唑烷丁4酮S1P1受体激动剂的3D-QSAR研究
7. 3D-QSAR Studies on Thiazolidin-4-one S1P1 Receptor Agonists by CoMFA and CoMSIA [O] . Qian, Chuiwen, Zheng, Junxia, Xiao, Gaokeng, 2011

机译：CoMFA和CoMSIA对噻唑烷丁4酮S1P1受体激动剂的3D-QSAR研究

3D-QSAR Studies on Thiazolidin-4-one S1P1 Receptor Agonists by CoMFA and CoMSIA

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3D-QSAR Studies on Thiazolidin-4-one S1P₁ Receptor Agonists by CoMFA and CoMSIA