Synthesis, Characterization, and Cytotoxic Activity Properties of Some Novel Purine Derivatives

values of 197.40 ± 5.84, 161.90 ± 4.17, 66.33 ± 2.53, 122.10 ± 3.87, 159.80 ± 4.92, 138.10 ± 3.75, and 131.50 ± 2.46 µM, respectively. Caspase-3 activity assays were performed on the MDA-MB-231 cell line, which exhibited activity, and fluorescence imaging studies were also conducted. To elucidate potential molecular targets, in silico docking analyses were performed, indicating 15-lipoxygenase (15-LOX) as a likely enzymatic target. Among the evaluated molecules, compound 4b demonstrated superior binding affinity toward 15-LOX, even exceeding that of the co-crystallized reference inhibitor. The stability of the 4b-enzyme complex was further supported by molecular dynamics (MD) simulations, which showed an improved interaction profile compared to the original inhibitor-enzyme complex.