The Cytotoxicity of Phenolic Sesquiterpenes from Dysoxylum parasiticum Leaves Against MCF-7 Human Breast Cancer Cells

The sesquiterpene phenols from Dysoxylum parasiticum leaves have received limited study, particularly regarding their mechanisms of action against breast cancer and their associated molecular targets. Thus, this study isolated bioactive secondary metabolites from D. parasiticum leaves and evaluated their cytotoxicity and molecular interactions with breast cancer targets. Two previously characterized sesquiterpene phenol derivatives, dysoxyphenol (1) and 7-hydroxycalamenene (2), were isolated from D. parasiticum leaf extracts. The chemical characterization was established through comprehensive spectral analyses and confirmed by optical rotation data. Cytotoxic evaluation demonstrated notable bioactivity against MCF-7 cells, with half-maximal inhibitory concentrations of 196.02 and 94.44 μM for compounds 1 and 2, respectively. Computationally, molecular docking and molecular dynamics simulations revealed that both compounds 1 and 2 exhibit stable interactions with a breast cancer-human estrogen receptor (PDB ID: 3ERT). The results suggest that these findings contribute to understanding the anticancer potential of sesquiterpene phenol derivatives from D. parasiticum, making them promising candidates for developing novel cancer drugs.