title: Computational design, synthesis and biological evaluation of para-quinone-based inhibitors for redox regulation of the dual-specificity phosphatase Cdc25B.
abstract: Quinoid inhibitors of Cdc25B were designed based on the Linear Combination of Atomic Potentials (LCAP) methodology. In contrast to a published hypothesis, the biological activities and hydrogen peroxide generation in reducing media of three synthetic models did not correlate with the quinone half-wave potential, E(1/2).
authors.affiliation: Department of Chemistry, Duke University, Durham, NC, USA.
authors.forename: Shahar
authors.initials: S
authors.lastname: Keinan
authors.forename: William D
authors.initials: WD
authors.lastname: Paquette
authors.forename: John J
authors.initials: JJ
authors.lastname: Skoko
authors.forename: David N
authors.initials: DN
authors.lastname: Beratan
authors.forename: Weitao
authors.initials: W
authors.lastname: Yang
authors.forename: Sunita
authors.initials: S
authors.lastname: Shinde
authors.forename: Paul A
authors.initials: PA
authors.lastname: Johnston
authors.forename: John S
authors.initials: JS
authors.lastname: Lazo
authors.forename: Peter
authors.initials: P
authors.lastname: Wipf
mesh_terms: D045744:Cell Line, Tumor; D002470:Cell Survival / Q000187:drug effects; D020650:Combinatorial Chemistry Techniques; D003198:Computer Simulation; D015195:Drug Design; D004353:Drug Evaluation, Preclinical; D004791:Enzyme Inhibitors / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology*; D006801:Humans; D006861:Hydrogen Peroxide; D015394:Molecular Structure; D010084:Oxidation-Reduction / Q000187:drug effects; D011809:Quinones / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology*; D013329:Structure-Activity Relationship; D013379:Substrate Specificity; D020687:cdc25 Phosphatases / Q000037:antagonists & inhibitors* / Q000378:metabolism
chemical_list: D004791:Enzyme Inhibitors; D011809:Quinones; D006861:Hydrogen Peroxide; D020687:cdc25 Phosphatases