[摘要]：UDPMurNAc-pentapeptide is a crucial building block involved in peptidoglycan crosslinking. 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 compds. was performed with a DdlB isoform from Escherichia coli using the computational tool AutoDock 4.0. The 130 best-ranked compds. from this screen were tested in an in vitro assay for their inhibition of E. coli DdlB. Three compds. were identified that inhibit the enzyme with Ki values in micromolar range. Two of these also have promising antibacterial activities against Gram-pos. and Gram-neg. bacteria.
