Pharmacophoric Site Identification and Inhibitor Design for Autotaxin

Autor:	Myeong Hwi Lee, Dae-Yon Lee, Anand Balupuri, Jong-Woo Jeong, Nam Sook Kang
Jazyk:	angličtina
Rok vydání:	2019
Předmět:	autotaxin topological water networks molecular docking molecular dynamics simulation Organic chemistry QD241-441
Zdroj:	Molecules, Vol 24, Iss 15, p 2808 (2019)
Druh dokumentu:	article
ISSN:	1420-3049
DOI:	10.3390/molecules24152808
Popis:	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.
Databáze:	Directory of Open Access Journals
Externí odkaz:	https://doaj.org/article/a2a6fc6e612840dc8ff00229370cb6dd Zobrazit plný text záznamu View record in DOAJ Plný text ve formátu PDF Plný text ve formátu HTML
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