Identification of Potent and Selective JAK1 Lead Compounds Through Ligand-Based Drug Design Approaches.

ABSTRACT: JAK1 plays a significant role in the intracellular signaling by interacting with cytokine receptors in different types of cells and is linked to the pathogenesis of various cancers and in the pathology of the immune system. In this study, ligand-based pharmacophore modeling combined with virtual screening and molecular docking methods was incorporated to identify the potent and selective lead compounds for JAK1. Initially, the ligand-based pharmacophore models were generated using a set of 52 JAK1 inhibitors named C-2 methyl/hydroxyethyl imidazopyrrolopyridines derivatives. Twenty-seven pharmacophore models with five and six pharmacophore features were generated and validated using potency and selectivity validation methods. During potency validation, the Guner-Henry score was calculated t

SUBMITTER: Babu S 

PROVIDER: S-EPMC9068899 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature