title: Design and Synthesis of an Inositol Phosphate Analog Based on Computational Docking Studies.
abstract: A virtual library of 54 inositol analog mimics of In(1,4,5)P3has 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.
authors.affiliation: Department of Experimental Therapeutics, University of Texas MD Anderson Cancer Center, 1515 Holcombe Blvd. Box 603, Houston, TX 77030, USA.
authors.forename: Zhenghong
authors.initials: Z
authors.lastname: Peng
authors.affiliation: Department of Experimental Therapeutics, University of Texas MD Anderson Cancer Center, 1515 Holcombe Blvd. Box 603, Houston, TX 77030, USA.
authors.forename: David
authors.initials: D
authors.lastname: Maxwell
authors.affiliation: Department of Experimental Therapeutics, University of Texas MD Anderson Cancer Center, 1515 Holcombe Blvd. Box 603, Houston, TX 77030, USA.
authors.forename: Duoli
authors.initials: D
authors.lastname: Sun
authors.affiliation: Department of Experimental Diagnostic Imaging, University of Texas MD Anderson Cancer Center, 1515 Holcombe Blvd. Box 603, Houston, TX 77030, USA.
authors.forename: Yunming
authors.initials: Y
authors.lastname: Ying
authors.affiliation: Department of Experimental Therapeutics, University of Texas MD Anderson Cancer Center, 1515 Holcombe Blvd. Box 603, Houston, TX 77030, USA.
authors.forename: Paul T
authors.initials: PT
authors.lastname: Schuber
authors.affiliation: Department of Experimental Therapeutics, University of Texas MD Anderson Cancer Center, 1515 Holcombe Blvd. Box 603, Houston, TX 77030, USA.
authors.forename: Basvoju A
authors.initials: BA
authors.lastname: Bhanu Prasad
authors.affiliation: Department of Experimental Diagnostic Imaging, University of Texas MD Anderson Cancer Center, 1515 Holcombe Blvd. Box 603, Houston, TX 77030, USA.
authors.forename: Juri
authors.initials: J
authors.lastname: Gelovani
authors.affiliation: Department of Experimental Diagnostic Imaging, University of Texas MD Anderson Cancer Center, 1515 Holcombe Blvd. Box 603, Houston, TX 77030, USA.
authors.forename: Wai-Kwan Alfred
authors.initials: WK
authors.lastname: Yung
authors.affiliation: Department of Experimental Therapeutics, University of Texas MD Anderson Cancer Center, 1515 Holcombe Blvd. Box 603, Houston, TX 77030, USA.
authors.forename: William G
authors.initials: WG
authors.lastname: Bornmann
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