Computational study on new natural compound inhibitors of Traf2 and Nck-interacting kinase (TNIK).

ABSTRACT: Traf2 and Nck-interacting kinase (TNIK) is the downstream molecule of Wnt/β-catenin signal pathway. As the activation kinase of β-catenin/T-cell factor 4 transcription complex, it can fully activate Wnt signalling and promote the growth and invasion of tumor cells. We conducted computer-assisted virtual screening and a series of analyses to find potential inhibitors of TNIK. First, LibDock was used for molecular docking of natural small molecules. Then, ADME (Adsorption, Distribution, Metabolism and Excretion) analysis and toxicity prediction were performed on the top 80 small molecules which have higher scores. Additionally, in order to further determine the affinity and binding mechanism of TNIK-ligands, we analyzed the pharmacophores and used CDOCKER for more accurate molecular docking.

SUBMITTER: Ma L 

PROVIDER: S-EPMC9648813 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature