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Docking study of the potential glycosyltransferase inhibitors

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F09%3A00039161" target="_blank" >RIV/00216224:14310/09:00039161 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Docking study of the potential glycosyltransferase inhibitors

  • Original language description

    Glycosyltransferases are involved in the biosynthesis of glycans, which play an important role in many biological events. The N-acetylglucosaminyltransferase I catalyzes the transfer of a GlcNAc residue from the donor UDP-GlcNAc to the acceptor, which isthe C2-hydroxyl group of a mannose residue in the trimannosyl core of the Man5GlcNAc2-Asn-X oligosaccharide. Previous molecular modeling studies determined the structure of a transition state (TS) for the enzymatic reaction catalyzed by GnT-I. The proposed scaffold uses the alkylthio and phosphonate groups linked to the anomeric centre of five-member ring to mimic the arrangement of GlcNAc, UDP and acceptor in TS. The conformational properties of the analogue were investigated by DFT(B3LYP) methods using Schrödinger software packages. a- and b- anomers of the stable conformer were docked into crystal structure of GnT-I (PDB code 1FOA) using the Glide software. The binding energy was computed using the Liaison software.

  • Czech name

  • Czech description

Classification

  • Type

    O - Miscellaneous

  • CEP classification

    CF - Physical chemistry and theoretical chemistry

  • OECD FORD branch

Result continuities

  • Project

  • Continuities

    S - Specificky vyzkum na vysokych skolach

Others

  • Publication year

    2009

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů