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Cancer is a major health burden and a leading cause of death worldwide, with numerous new molecules being studied and developed as therapeutic agents. In this study, the cytotoxicity of compounds derived from Goniothalamus eleganswas evaluated for possible anticancer activity. It was observed that the crude methanol extract of G. elegansexerted the strongest cytotoxic activity against SW-480, AGS, and SK-LU-1 cell lines. In addition, two isolated alkaloids—namely, lysicamine and liriodenine—also showed strong inhibitory ability against similar cancer cell lines. To further investigate the compounds’ mechanism of action, a molecular docking approach was utilized to evaluate the potential of the two candidates to interact with the epidermal growth factor receptor. This assay estimated that lysicamine and liriodenine acquired protein binding affinities of -8.8 and -9.7 kcal/mol, respectively. Finally, the stabilities of the ligand–protein complexes were evaluated using molecular dynamics simulations of 100 ns each.

Breast cancer is the leading cause of cancer mortality in women. In this study, liriodenine and lysicamine from Goniothalamus elegansAst. were investigated for their anti-breast cancer activity based on their molecular interactions with three proteins related to breast cancer. Liriodenine had predicted binding affinities for BRCA1, BRCA2, and estrogen receptor alpha of −6.2, −7.9, and −8.3 kcal/mol, respectively. Lysicamine had predicted binding affinities of −5.8, −7.2, and 7.6 kcal/mol. To evaluate the biological activity of liriodenine and lysicamine, we studied their in vitrocytotoxic effects on MCF-7 cells. These alkaloids showed significant inhibitory effects with IC50values of 33.31 and 70.03 µM. These results suggest that Goniothalamus eleganscould be a promising medical plant for breast cancer treatment. Further studies are needed to understand the molecular mechanisms and improve the toxicity of liriodenine and lysicamine for clinical use.