In silico and in vitro strategies against MCF-7 cells using fluorinated xanthone derivatives

Six xanthone derivatives were successfully synthesized, including three newly fluorinated xanthones (4-6). The binding affinities of compounds with receptors associated with breast cancer (3EQM) were assessed, and compound 6 showed the highest binding energy with-9.8 kcal/mol. A QSAR (Quantitative Structure–Activity Relationship) model using seven descriptors was developed to predict anticancer activity, and it found that binding affinity played a key role in identifying strong anticancer inhibitors. Molecular dynamics simulations demonstrated stability and provided details on ligand-receptor interactions. Compound 6 inhibited the MCF-7 cell line at 10 µM with IC50 values of 92.24 ± 1.04 %, while causing minimal harm in Beas-2B cells (normal lung cells). As compound 6 is a non-toxic compound, its derivatives should be investigated for further bioactivities.

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