Exploring the anticancer potential of β-amyrin: Scalable process for isolation, semi synthesis, and molecular docking...

β-Amyrin, a pentacyclic triterpenoid with diverse biological activities, was efficiently isolated from Alstonia scholaris using a scalable and simplified process. To enhance its therapeutic potential, a series of C-3 modified semisynthetic derivatives bearing heterocyclic moieties were synthesized (3a-3o, 4a-4k, 6a-6h and 7a-7n). Several derivatives exhibited promising anticancer activity, notably through Bax-mediated apoptotic pathways. Molecular docking and simulation studies confirmed strong interactions with the Bax protein trigger site, supporting their proposed mechanism of action. These findings highlight the potential of β-amyrin derivatives as lead candidates for further development in anticancer drug discovery.