Computational analysis of CCN1 as a druggable target predicts interactions with bioactive compounds.

ABSTRACT: In silico druggability assessment helps shorten early drug discovery by identifying small molecules worth experimental testing as potential protein modulators. CCN1 is a multifunctional protein involved in various physiological processes and its dysregulation has been implicated in pathological conditions such as aging, fibrosis, inflammation, and cancer. The diverse, and sometimes contradictory, functions of CCN1 make it an important candidate for druggability assessment. In this study, we evaluated its druggability by predicting its 3D structure using AlphaFold 3, identifying binding pockets with Fpocket, and assessing ligand affinity with SwissDock. Our integrative in silico workflow identified multiple high-confidence druggable pockets within the CCN1 protein, with the top-scoring site

SUBMITTER: Bou Francis R 

PROVIDER: S-EPMC12855203 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature