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Open AccessArticle

Pharmacophoric Site Identification and Inhibitor Design for Autotaxin

1
Graduate School of New Drug Discovery and Development, Chungnam National University, 99 Daehak-ro, Yuseong-gu, Daejeon 34134, Korea
2
LegoChem Biosciences, Inc., 8-26 Munoyeongseo-ro, Daedeok-gu, Daejeon 34302, Korea
*
Author to whom correspondence should be addressed.
Academic Editor: Sandra Gemma
Molecules 2019, 24(15), 2808; https://doi.org/10.3390/molecules24152808
Received: 11 July 2019 / Revised: 25 July 2019 / Accepted: 29 July 2019 / Published: 1 August 2019
(This article belongs to the Special Issue Structure-Based Design of Biologically Active Compounds)
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. View Full-Text
Keywords: autotaxin; topological water networks; molecular docking; molecular dynamics simulation autotaxin; topological water networks; molecular docking; molecular dynamics simulation
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MDPI and ACS Style

Lee, M.H.; Lee, D.-Y.; Balupuri, A.; Jeong, J.-W.; Kang, N.S. Pharmacophoric Site Identification and Inhibitor Design for Autotaxin. Molecules 2019, 24, 2808.

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