Wed, 01 Mar 2017, 16:00 CET (Berlin)

Andrea Astolfi, Uni Perugia, Italy

Structure-based discovery of new chemical scaffolds acting as p38α MAPK inhibitors

p38α mitogen-activated protein kinase (MAPK) is an important molecular switch involved in the regulation of many pathways, such as pro-inflammatory signaling networks and cytokines biosynthesis. A large number of small molecules inhibiting p38α MAPK are described in literature; however, as no FDA drugs against this protein are present in the market, the identification of new p38α MAPK inhibitors is still a research field of tremendous interest.

Different types of p38α MAPK inhibitors are known, having different binding mode and/or mode of action. During the challenge Andrea Astolfi has focused his attention on the competitive Type-I (TI) and Type-I½ (TI½) inhibitors.

BioSolveIT software was used with the aim to identify novel p38α MAPK inhibitors. In particular, the integration of different BioSolveIT tools with the KNIME® platform enabled the group to build ad-hoc workflows to automate and accelerate the drug discovery process.

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