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b Structure et Fonction des Membranes Biologiques, Université Libre de Bruxelles, Boulevard du Triomphe CP 206/2, B-1050

By D-alanyl D-alanine Ligase, Isabelle Tytgat, A Stéphane V, B Isabelle Ortmans, Bþ Finton Sirockin, C Evelina Colacino and D Franåoise Van


d-Alanyl – d-alanine ligase is an enzyme which catalyzes the dimerization of d-alanine, and, as such, has an essential role in bacterial cell wall biosynthesis. It has been shown that inhibition of d-alanyl – d-alanine ligase prevents bacterial growth. d-Alanyl – d-alanine ligase represents therefore a viable antimicrobial target. The 3D structure of this enzyme complexed with a phosphinophosphate inhibitor has been reported, which allows for structure-based design studies. Four softwares (LUDI, MCSS, Autodock, and Glide) developed either for fragment or full-molecule docking were compared and scored for their ability to position in the active site four prototypic ligands: two inhibitors, i.e. a phosphinophosphate derivative and d-cycloserine, d-alanine and d-alanyl – d-alanine. Best performances were obtained with Glide and MCSS. A short series of nove

Topics: Drug design, Antibiotics, Docking, Binding free energy, d-Ala-d-Ala ligase
Year: 2014
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