DOI: https://doi.org/10.55373/mjchem.v27i4.78

Keywords: Synthesis, QSAR, cancer, xanthone, molecular docking, molecular dynamic

Abstract

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.