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噻唑烷-4-酮 S1P₁受体激动剂的 3D-QSAR 研究：CoMFA 和 CoMSIA 分析。

3D-QSAR studies on thiazolidin-4-one S1P₁receptor agonists by CoMFA and CoMSIA.

机构信息

College of Biology Science and Technology, Jinan University, Guangzhou 510632, China; E-Mails:

出版信息

Int J Mol Sci. 2011;12(10):6502-16. doi: 10.3390/ijms12106502. Epub 2011 Sep 28.

DOI:10.3390/ijms12106502
PMID:22072901
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3210992/
Abstract

Selective S1P(1) receptor agonists have therapeutic potential to treat a variety of immune-mediated diseases. A series of 2-imino-thiazolidin-4-one derivatives displaying potent S1P(1) 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 q(2) value of 0.751 and an r(2) 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 q(2) value of 0.739 and an r(2) 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 S1P(1) receptor agonists.

摘要

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。选择了一系列显示出强大 S1P（1）受体激动活性的 2-亚氨基噻唑烷-4-酮衍生物，使用 CoMFA 和 CoMSIA 方法建立了 3D-QSAR 模型。还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、逐步扰乱、引导抽样和分组外留一。令人满意的 CoMFA 模型预测了 q（2）值为 0.751，r（2）值为 0.973，表明静电和立体性质对效力起着重要作用。最佳的 CoMSIA 模型基于立体、静电、疏水和氢键供体描述符的组合，预测了 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解释，这使我们更深入地了解了增加化合物活性的结构要求，为未来更有效的 S1P（1）受体激动剂的合理设计提供了坚实的基础。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199b/3210992/843cbb293e98/ijms-12-06502f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199b/3210992/dfbc2f54739b/ijms-12-06502f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199b/3210992/89b636ba0655/ijms-12-06502f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199b/3210992/37d443bdc8e2/ijms-12-06502f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199b/3210992/25082711391a/ijms-12-06502f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199b/3210992/e82625a1dca4/ijms-12-06502f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199b/3210992/843cbb293e98/ijms-12-06502f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199b/3210992/dfbc2f54739b/ijms-12-06502f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199b/3210992/89b636ba0655/ijms-12-06502f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199b/3210992/37d443bdc8e2/ijms-12-06502f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199b/3210992/25082711391a/ijms-12-06502f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199b/3210992/e82625a1dca4/ijms-12-06502f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/199b/3210992/843cbb293e98/ijms-12-06502f6.jpg

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