In silico identification, high yielding isolation and in vitro validation of 6β-cinnamoyl-7β -hydroxyvouacapen - 5α - ol as a Wnt/β-catenin pathway targeted anti-cancer secondary metabolite of Caesalpinia pulcherrima.

ABSTRACT: Wnt/β-catenin signaling pathway is frequently dysregulated in cancer stem cells (CSCs), a sub population of cancer cell mass that drives tumor proliferation, metastasis, recurrence, and chemoresistance. Despite its therapeutic significance, no clinically approved drugs specifically target this pathway. In the present study, secondary metabolites of the medicinal plant Caesalpinia pulcherrima was computationally screened by molecular docking, dynamics simulation and Molecular Mechanics Poisson-Boltzmann Surface Area (MM-PBSA) based free energy calculations to identify potential inhibitors of β-catenin-Tcf/Lef interaction, a key downstream event essential for Wnt/β-catenin signaling. Diterpene metabolite 6β-Cinnamoyl-7β-hydroxyvouacapen-5α-ol (6βCHV) was identified as a potent inhibitor of t

SUBMITTER: Seneviratne NN 

PROVIDER: S-EPMC12582477 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature