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.