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Fakulteta za farmacijo, Ljubljana (FFALJ)
  • Discovery of new inhibitors of D-alanine:D-alanine ligase by structure-based virtual screening
    Kovač, Andreja, farmacevtka, 1979- ...
    The terminal dipeptide, d-Ala-d-Ala, of the peptidoglycan precursor UDPMurNAc-pentapetide is a crucial building block involved in peptidoglycan cross-linking. It is synthesized in the bacterial ... cytoplasm by the enzyme d-alanine:d-alanine ligase (Ddl). Structure-based virtual screening of the NCIdiversity set of almost 2000 compounds was performed with a DdlB isoform from Escherichia coli using the computational tool AutoDock 4.0. The 130 best-ranked compounds from this screen were tested in an in vitro assay for their inhibition of E. coli DdlB. Three compounds were identified that inhibit the enzyme with Ki values in micromolar range. Two of these also have promising antibacterial activities against Gram-positive and Gram-negative bacteria.
    Vir: Journal of medicinal chemistry. - ISSN 0022-2623 (no. 23, Vol. 51, 2008, str. 7442-7448)
    Vrsta gradiva - članek, sestavni del
    Leto - 2008
    Jezik - angleški
    COBISS.SI-ID - 4058394

    Povezava(-e):

    http://pubs.acs.org/doi/abs/10.1021/jm800726b
    DOI

vir: Journal of medicinal chemistry. - ISSN 0022-2623 (no. 23, Vol. 51, 2008, str. 7442-7448)

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