Design and Synthesis of an Inositol Phosphate Analog Based on Computational Docking Studies

Autor:	Basvoju A. Bhanu Prasad, Juri G. Gelovani, Duoli Sun, Zhenghong Peng, William G. Bornmann, Paul T. Schuber, Wai Kwan Alfred Yung, Yunming Ying, David Maxwell
Rok vydání:	2014
Předmět:	chemistry.chemical_classification Stereochemistry Organic Chemistry Phosphate Biochemistry Chemical synthesis Article chemistry.chemical_compound Cyclophellitol Enzyme chemistry Docking (molecular) Drug Discovery Inositol Binding site Inositol phosphate
Zdroj:	Tetrahedron. 70(4)
ISSN:	0040-4020
Popis:	A virtual library of 54 inositol analog mimics of In(1,4,5)P3 has been docked, scored, and ranked within the binding site of human inositol 1,4,5-trisphosphate 3-kinase A (IP3-3KA). Chemical synthesis of the best scoring structure that also met distance criteria for 3'-OH to -P in Phosphate has been attempted along with the synthesis of (1S,2R,3S,4S)-3-fluoro-2,4-dihydroxycyclohexanecarboxylic acid as an inositol analog, useful for non-invasive visualization and quantitation of IP3-3KA enzymatic activity.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3a856450f659a9d060150f8365cd0010 https://pubmed.ncbi.nlm.nih.gov/25110363 Zobrazit plný text záznamu Full Text from ScienceDirect