桂花（Osmanthus fragrans（Thunb.）Lour.）花朵（OF-F）一直被传统上作为功能性食品和民间药物使用。本研究评估了OF-F提取物在前列腺癌细胞（DU-145）上的抗氧化、抗炎和细胞毒作用，并通过计算机模拟分析了其化合物的可能蛋白-配体相互作用。采用OF-F的水提取物（W）和乙醇提取物（E）进行了植物化学筛查、抗氧化、抗炎和抗癌实验。对化学标志物进行网络和分子对接分析，以确定其在抗癌药物开发中的应用。OF-F-E含有更高的总多酚（233.360 ± 3.613 g/kg）和鞣质（93.350 ± 1.003 g/kg）含量，高于OF-F-W。此外，OF-F-E提取物表现出有效的DPPH清除活性（IC50 = 0.173 ± 0.004 kg/L），并且含有较高的FRAP值（830.620 ± 6.843 g Trolox/kg）。在细胞培养实验中，OF-F-E显著降低了RAW-264.7和DU-145细胞系的NO水平，并抑制了细胞增殖。网络分析显示，O. fragrans（Thunb.）Lour.代谢物可能影响四个细胞组分中的十三个分子功能和十三个生物过程。这些代谢物通过与PIKR31和AR的结合亲和力最高的鲜黄酮进行分子对接，抑制了DU-145前列腺癌的关键蛋白。因此，本研究为O. fragrans（Thunb.）Lour.代谢物作为抗癌药物开发的药用植物提供了新的理论依据。

Osmanthus fragrans (Thunb.) Lour. flowers (OF-F) have been traditionally consumed as a functional food and utilized as folk medicine. This study evaluated the antioxidant, anti-inflammatory and cytotoxic effects of OF-F extracts on prostate cancer cells (DU-145) and determined possible protein-ligand interactions of its compounds in silico. The crude OF-F extracts-water (W) and ethanol (E) were tested for phytochemical screening, antioxidant, anti-inflammatory, and anti-cancer. Network and molecular docking analyses of chemical markers were executed to establish their application for anticancer drug development. OF-F-E possessed higher total polyphenols (233.360 ± 3.613 g/kg) and tannin (93.350 ± 1.003 g/kg) contents than OF-F-W. In addition, OF-F-E extract demonstrated effective DPPH scavenging activity (IC50 = 0.173 ± 0.004 kg/L) and contained a high FRAP value (830.620 ± 6.843 g Trolox/kg). In cell culture experiments, OF-F-E significantly reduced NO levels and inhibited cell proliferation of RAW-264.7 and DU-145 cell lines, respectively. Network analysis revealed O. fragrans (Thunb.) Lour. metabolites could affect thirteen molecular functions and thirteen biological processes in four cellular components. These metabolites inhibited key proteins of DU-145 prostate cancer using molecular docking with rutin owning the highest binding affinity with PIKR31 and AR. Hence, this study offered a new rationale for O. fragrans (Thunb.) Lour. metabolites as a medicinal herb for anticancer drug development.