Not Every Hit-Identification Technique Works on 1-Deoxy-D-Xylulose 5-Phosphate Synthase (DXPS)

Autor: Sandra Johannsen, Robin M. Gierse, Aleksandra Olshanova, Ellie Smerznak, Christian Laggner, Lea Eschweiler, Zahra Adeli, Rawia Hamid, Alaa Alhayek, Norbert Reiling, Jörg Haupenthal, Anna K. H. Hirsch

Publikováno v: ChemMedChem, 18(11):e202200590. WILEY-V C H VERLAG GMBH

In this work, we demonstrate how important it is to investigate not only on-target activity but to keep antibiotic activity against critical pathogens in mind. Since antimicrobial resistance is spreading in bacteria such as Mycobacterium tuberculosis

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c747ff42335fe0c202598f5cf07c481f
https://doi.org/10.1002/cmdc.202200590

Discovery of novel drug-like antitubercular hits targeting the MEP pathway enzyme DXPS by strategic application of ligand-based virtual screening

Autor: Di Zhu, Sandra Johannsen, Tiziana Masini, Céline Simonin, Jörg Haupenthal, Boris Illarionov, Anastasia Andreas, Mahendra Awale, Robin M. Gierse, Tridia van der Laan, Ramon van der Vlag, Rita Nasti, Mael Poizat, Eric Buhler, Norbert Reiling, Rolf Müller, Markus Fischer, Jean-Louis Reymond, Anna K. H. Hirsch

Publikováno v: Chemical Science, 13(36), 10686-10698. ROYAL SOC CHEMISTRY
Zhu, Di; Johannsen, Sandra; Masini, Tiziana; Simonin, Céline; Haupenthal, Jörg; Illarionov, Boris; Andreas, Anastasia; Awale, Mahendra; Gierse, Robin M; van der Laan, Tridia; van der Vlag, Ramon; Nasti, Rita; Poizat, Mael; Buhler, Eric; Reiling, Norbert; Müller, Rolf; Fischer, Markus; Reymond, Jean-Louis; Hirsch, Anna K H (2022). Discovery of novel drug-like antitubercular hits targeting the MEP pathway enzyme DXPS by strategic application of ligand-based virtual screening. Chemical Science, 13(36), pp. 10686-10698. The Royal Society of Chemistry 10.1039/d2sc02371g

In the present manuscript, we describe how we successfully used ligand-based virtual screening (LBVS) to identify two small-molecule, drug-like hit classes with excellent ADMET profiles against the difficult to address microbial enzyme 1-deoxy-D-xylu

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d037a73a79e9b4607948d4bb961dcdb1
https://research.rug.nl/en/publications/47d91e4b-c3e0-48f1-b774-6f2c690412a0

Hit-optimization using target-directed dynamic combinatorial chemistry: development of inhibitors of the anti-infective target 1-deoxy-D-xylulose-5-phosphate synthase

Autor: Alaa Alhayek, Christian Nehls, Philipp J. Neusens, Walid A. M. Elgaher, Zhoor Hamid, Ravindra P. Jumde, Jörg Haupenthal, Melissa Guardigni, Norbert Reiling, Di Zhu, Robin M. Gierse, Anna K. H. Hirsch, Sandra Johannsen

Publikováno v: Chemical Science, 12(22), 7775-7785. ROYAL SOC CHEMISTRY
Chemical Science
Chemical science
England

Target-directed dynamic combinatorial chemistry (tdDCC) enables identification, as well as optimization of ligands for un(der)explored targets such as the anti-infective target 1-deoxy-d-xylulose-5-phosphate synthase (DXPS). We report the use of tdDC

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2113aa57d97261e800b50866f049b04b
https://research.rug.nl/en/publications/a2d48f55-2cb5-45ff-a034-9f6c9ad79496

A Lewis Base Catalysis Approach for the Photoredox Activation of Boronic Acids and Esters

Autor: Erik V. Van der Eycken, Upendra K. Sharma, Steven V. Ley, Lars Grunenberg, Joerg Sedelmeier, Fabio Mitsuo Lima, Sandra Johannsen, Debasmita Saha

Publikováno v: Angewandte Chemie (International Ed. in English)

We report herein the use of a dual catalytic system comprising a Lewis base catalyst such as quinuclidin-3-ol or 4-dimethylaminopyridine and a photoredox catalyst to generate carbon radicals from either boronic acids or esters. This system enabled a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d8d1c6acee2ebb691948422ce9b0647d
https://pubmed.ncbi.nlm.nih.gov/29024307