Adel Elmekes Author

Short Communication Open Access

Microbiology Congress 2018: Identification of inhibitors of the anti-infective target DXS using ligand-based virtual screening - Adel Elmekes - Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Author(s):

Adel Elmekes

The enzymes of the methylerythritol phosphate (MEP) pathway are important drug targets given that pathogens such as Mycobacterium tuberculosis and Plasmodium falciparum use this pathway for the biosynthesis of the essential isoprenoid precursor’s isopentenyl diphosphate (IPP) and dimethylallyl diphosphate (DMAPP), while humans exclusively utilize an alternative pathway. The thiamine-diphosphate-dependent enzyme 1-deoxy-D-xylulose-5-phosphate synthase (DXS) catalyzes the first and rate-limiting step of the MEP pathway. To expand the structural diversity and obtain potent and selective inhibitors of DXS, we performed a ligand-based virtual screening (LBVS) campaign based on shape similarity to screen the ZINC database, starting from previously discovered DXS inhibitors as references... view more»

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