Consensus Virtual Screening and <i>Ex Vivo</i> Evaluation of Novel JAK2/STAT1,3 Inhibitors.

ABSTRACT: The Janus kinase (JAK)/signal transducer and activator of transcription (STAT) signaling pathway is a key therapeutic target for inflammatory and neoplastic diseases such as rheumatoid arthritis (RA) and certain types of cancer. Although several inhibitors have been approved for medical use, their associated adverse effects limit their therapeutic use. Therefore, it is essential to search for new, safer inhibitors. In this work, we applied computer-aided approaches consisting of consensus molecular docking and molecular dynamics using the JAK2 structure as a filter of 3330 drugs approved by the Food and Drug Administration (FDA) retrieved from the ZINC20 database. The best predicted virtual hits were evaluated in an ex vivo STAT1,3 phosphorylation functional model in human lymphocyt

SUBMITTER: Garcia-Hernandez MH 

PROVIDER: S-EPMC12593070 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature