摘要
自分泌运动因子(ATX)在生理和病理过程中的潜在作用使其成为药理治疗发展中一个引人注目的药物靶点。然而,有效的和选择性的非脂质和脂质ATX抑制剂目前还并不是药物。本文中,我们尝试用二维(2D)定量构效关系(QSAR)和三维(3D)映射技术来综述ATX抑制剂的所有已知进展。此外,我们尝试比较和提取已有专利报道的中的结论,并使用3D映射技术来分析非脂质ATX抑制剂的多样性结构。取代基的McGowan体积(MgVol)、摩尔体积和摩尔折射率(MR)似乎调控ATX抑制剂性质。3D映射结果表明空间属性(体积和极性表面积PSA)的作用。空间因素显然是重要的。亲水性作用也被强调。电子参数目前还未被找到。
关键词: 2D-QSAR,3D映射,自分泌运动因子抑制剂,炎症,脂质介质,非脂质,PK描述符。
Current Medicinal Chemistry
Title:Considering Autotaxin Inhibitors in Terms of 2D-QSAR and 3D-Mapping- Review and Evaluation
Volume: 22 Issue: 12
Author(s): Sotirios Katsamakas, Eleftherios Bermperoglou and Dimitra Hadjipavlou-Litina
Affiliation:
关键词: 2D-QSAR,3D映射,自分泌运动因子抑制剂,炎症,脂质介质,非脂质,PK描述符。
摘要: The potential role of Autotaxin (ATX) in physiological and pathological processes turned it in an attractive drug target for pharmacological therapeutic development. However, potent and selective non-lipid as well lipid inhibitors of ATX are currently not available as drugs. In this paper we tried to review all the known progress on ATX inhibition using two dimensional (2D)-Quantitative Structure Activity Relationship (QSAR) and three dimensional (3D) mapping techniques. Furthermore, we tried to compare and extract conclusions analyzing with 3D mapping techniques vastly diverse structures of non-lipid ATX inhibitors which have been reported in patents. McGowan’s Volume (MgVol) molar volume and Molar Refractivity (MR) of substituents seems to govern the ATX inhibition. 3D-mapping results point to the role of steric properties (Volume and Polar Surface Area-PSA). Steric factors are obviously important. The role of hydrophilicity was also highlighted. Electronic parameters are not found to be present.
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Sotirios Katsamakas, Eleftherios Bermperoglou and Dimitra Hadjipavlou-Litina , Considering Autotaxin Inhibitors in Terms of 2D-QSAR and 3D-Mapping- Review and Evaluation, Current Medicinal Chemistry 2015; 22 (12) . https://dx.doi.org/10.2174/0929867322666150227154253
DOI https://dx.doi.org/10.2174/0929867322666150227154253 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |
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