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Current Medicinal Chemistry


ISSN (Print): 0929-8673
ISSN (Online): 1875-533X

Considering Autotaxin Inhibitors in Terms of 2D-QSAR and 3D-Mapping- Review and Evaluation

Author(s): Sotirios Katsamakas, Eleftherios Bermperoglou and Dimitra Hadjipavlou-Litina

Volume 22 , Issue 12 , 2015

Page: [1428 - 1461] Pages: 34

DOI: 10.2174/0929867322666150227154253

Price: $65


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.

Keywords: 2D-QSAR, 3D-mapping, autotoxin inhibitors, inflammation, lipid mediators, non lipid, PK descriptors.

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