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Discovery of new inhibitors of the bacterial peptidoglycan biosynthesis enzymes MurD and MurF by structure-based virtual screeningTurk, Samo ...The ATP-dependent Mur ligases (MurC, MurD, MurE and MurF) successively add L-Ala, D-Glu, meso-A2pm or L-Lys, and D-Ala-D-Ala to the nucleotide precursor UDP-MurNAc, and they represent promising ... targets for antibacterial drug discovery. We have used the molecular docking programme eHiTS for the virtual screening of 1,990 compounds from the National Cancer Institute "Diversity Set" on MurD and MurF. The 50 top-scoring compounds from screening on each enzyme were selected for experimental biochemical evaluation. Our approach of virtual screening and subsequent in-vitro biochemical evaluation of the best ranked compounds has provided four novel MurD inhibitors (best IC50= 10 ?M) and one novel MurF inhibitor (IC50 = 63 ?M).Source: Bioorganic & Medicinal Chemistry. - ISSN 0968-0896 (no. 5, Vol. 17, 2009, str. 1884-1889)Type of material - article, component partPublish date - 2009Language - englishCOBISS.SI-ID - 2505585
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Database name | Field | Year |
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Links to authors' personal bibliographies | Links to information on researchers in the SICRIS system |
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Turk, Samo | 29773 |
Kovač, Andreja, farmacevtka, 1979- | 27782 |
Boniface, Audrey | |
Bostock, Julieanne M. | |
Chopra, Ian | |
Blanot, Didier | |
Gobec, Stanislav, 1970- | 15284 |
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