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Pharmacophoric Site Identification and Inhibitor Design for Autotaxin
- Source :
- Molecules, Vol 24, Iss 15, p 2808 (2019)
- Publication Year :
- 2019
- Publisher :
- MDPI AG, 2019.
-
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.
Details
- Language :
- English
- ISSN :
- 14203049
- Volume :
- 24
- Issue :
- 15
- Database :
- Directory of Open Access Journals
- Journal :
- Molecules
- Publication Type :
- Academic Journal
- Accession number :
- edsdoj.2a6fc6e612840dc8ff00229370cb6dd
- Document Type :
- article
- Full Text :
- https://doi.org/10.3390/molecules24152808