Structure-based virtual screening to get new scaffold inhibitors of the Ser/Thr protein kinase PknB from mycobacterium tuberculosis

In search of new inhibitors of the Ser/Thr protein kinase PknB from Mycobacterium tuberculosis we carried out a structure-based virtual screening study to identify ATP-competitive inhibitors of this enzyme. These studies point out that N-phenylmethylindole-2-carboxamide is a promising scaffold for the development of new PknB inhibitors. We synthesized a small set of analogue compounds to assess the pharmacophore structural requirements and to optimize the inhibitory activity against PknB. This strategy led to the identification of compound 3, endowed with an IC50 of 20 μM, which provides a novel scaffold for further improvement of PknB inhibitors

Towards the structural screening of mircobial ecosystems

International audienc

Modélisation des protéines

Connaître les bases de la modélisation moléculaire : modélisation par homologie, arrimage (docking) de ligands, mutations in silico. Une demi-journée dédiée à la modélisation de vos protéines d'intérêts

Activation profiling of PknB, an essential Ser/Thr Protein Kinase from<em> mycobacterium tuberculosis</em>

National audienc

Biochemical and structural organization of the unique phosphatase of Orf virus

International audienc

Overview of selected projects in 3D modelling

National audienc

OH1 from Orf virus: a new tyrosine phosphatase that displays distinct structural features and triple substrate specificity

National audienc

Towards the structural screening of microbioal ecosystems : selected projects and MetaFoldScan presentation

International audienc

OH1 from Orf virus: a new tyrosine phosphatase that displays distinct structural features and triple substrate specificity

National audienc