Journal
JOURNAL OF MEDICINAL CHEMISTRY
Volume 51, Issue 23, Pages 7442-7448Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jm800726b
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Funding
- Ministry of Higher Education, Science, and Technology of the Republic of Slovenia
- Slovenian Research Agency
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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 Dd1B 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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