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Kovač, Andreja; Konc, Janez; Vehar, Blaž; Bostock, Julieanne M; Chopra, Ian; Janežič, Dušanka; Gobec, Stanislav
Journal of medicinal chemistry, 12/2008, Letnik: 51, Številka: 23Journal Article
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 NCI diversity 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 K i values in micromolar range. Two of these also have promising antibacterial activities against Gram-positive and Gram-negative bacteria.
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JCR | SNIP | JCR | SNIP | JCR | SNIP | JCR | SNIP |
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in: SICRIS
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