Next Article in Journal
Soy Isoflavones Ameliorate Fatty Acid Metabolism of Visceral Adipose Tissue by Increasing the AMPK Activity in Male Rats with Diet-Induced Obesity (DIO)
Previous Article in Journal
Estimating the Solubility, Solution Thermodynamics, and Molecular Interaction of Aliskiren Hemifumarate in Alkylimidazolium Based Ionic Liquids
Previous Article in Special Issue
Discovery of Immunoproteasome Inhibitors Using Large-Scale Covalent Virtual Screening
Open AccessArticle

Pharmacophoric Site Identification and Inhibitor Design for Autotaxin

Graduate School of New Drug Discovery and Development, Chungnam National University, 99 Daehak-ro, Yuseong-gu, Daejeon 34134, Korea
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;
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
Show Figures

Graphical abstract

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.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

Back to TopTop