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Pharmacophoric Site Identification and Inhibitor Design for Autotaxin

Authors
  • lee, myeong hwi
  • lee, dae-yon
  • balupuri, anand
  • jeong, jong-woo
  • kang, nam sook
Publication Date
Aug 01, 2019
Source
MDPI
Keywords
Language
English
License
Green
External links

Abstract

Autotaxin (ATX) is a potential drug target that is associated with inflammatory diseases and various cancers. In our previous studies, we have designed several inhibitors targeting ATX using computational and experimental approaches. Here, we have analyzed topological water networks (TWNs) in the binding pocket of ATX. TWN analysis revealed a pharmacophoric site inside the pocket. We designed and synthesized compounds considering the identified pharmacophoric site. Furthermore, we performed biological experiments to determine their ATX inhibitory activities. High potency of the designed compounds supports the predictions of the TWN analysis.

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