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In Journal of molecular graphics & modelling

The Janus Kinase signalling pathway is implicated in the pathogenesis of immune-related diseases. The potency of small-molecule Janus Kinase inhibitors in the treatment of inflammatory diseases demonstrates that this pathway can be successfully targeted for therapeutic purposes. The outstanding relevant questions concerning drugs' efficacy and toxicity challenge the research to enhance the selectivity of these drugs. The promising results of computational techniques, such as Molecular Dynamics and Molecular Docking, coupled with experimental studies, can improve the understanding of the molecular mechanism of Janus Kinase pathway and thus enable the rational design of new more selective inhibitor molecules.

Sperti Michela, Malavolta Marta, Ciniero Gloria, Borrelli Simone, CavagliĆ  Marco, Muscat Stefano, Tuszynski Jack Adam, Afeltra Antonella, Margiotta Domenico Paolo Emanuele, Navarini Luca

2020-Nov-06

Computational drug discovery, Immune-mediated diseases, Inflammatory diseases, JAK Inhibitors drugs, JAK-STAT Pathway, JAK1, JAK2, Molecular docking, Molecular dynamics, Molecular mechanics, Virtual screening