title: Inhibition of Yersinia protein tyrosine phosphatase by phosphonate derivatives of calixarenes.
abstract: Inhibition of Yersinia protein tyrosine phosphatase by calix[4]arene mono-, bis-, and tetrakis(methylenebisphosphonic) acids as well as calix[4]arene and thiacalix[4]arene tetrakis(methylphosphonic) acids have been investigated. The kinetic studies revealed that some compounds in this class are potent competitive inhibitors of Yersinia PTP with inhibition constants in the low micromolar range. The binding modes of macrocyclic phosphonate derivatives in the enzyme active center have been explained using computational docking approach. The results obtained indicate that calix[4]arenes are promising scaffolds for the development of inhibitors of Yersinia PTP.
authors.affiliation: Institute of Bioorganic Chemistry and Petrochemistry, National Academy of Sciences of Ukraine, Murmanska, 1, 02660 Kyiv-94, Ukraine. vovk@bpci.kiev.ua
authors.forename: Andriy I
authors.initials: AI
authors.lastname: Vovk
authors.forename: Lyudmyla A
authors.initials: LA
authors.lastname: Kononets
authors.forename: Vsevolod Yu
authors.initials: VY
authors.lastname: Tanchuk
authors.forename: Sergiy O
authors.initials: SO
authors.lastname: Cherenok
authors.forename: Andriy B
authors.initials: AB
authors.lastname: Drapailo
authors.forename: Vitaly I
authors.initials: VI
authors.lastname: Kalchenko
authors.forename: Valery P
authors.initials: VP
authors.lastname: Kukhar
mesh_terms: D001665:Binding Sites; D047250:Calixarenes / Q000737:chemistry* / Q000494:pharmacology; D003198:Computer Simulation; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D007700:Kinetics; D063065:Organophosphonates / Q000737:chemistry; D017027:Protein Tyrosine Phosphatases / Q000037:antagonists & inhibitors* / Q000378:metabolism; D015007:Yersinia / Q000187:drug effects
chemical_list: D004791:Enzyme Inhibitors; D063065:Organophosphonates; D047250:Calixarenes; D017027:Protein Tyrosine Phosphatases