The natural product magnolol (1) and a selection of its bioinspired derivatives 2–5, were investigated by Inverse Virtual Screening in order to identify putative biological targets from a panel of 308 proteins involved in cancer processes. By this in silico analysis we selected tankyrase-2 (TNKS2), casein kinase 2 (CK2) and bromodomain 9 (Brd9) as potential targets for experimental evaluations. The Surface Plasmon Resonance assay revealed that 3–5 present a good affinity for tankyrase-2, and, in particular, 3 showed an antiproliferative activity on A549 cells higher than the well-known tankyrase-2 inhibitor XAV939 used as reference compound.

天然产物厚朴酚（1）和选择其仿生衍生物的2 - 5中，通过逆虚拟筛选，以从参与癌症进程308种蛋白的面板鉴定推定的生物靶标研究。通过这种计算机分析，我们选择了tankyrase-2（TNKS2），酪蛋白激酶2（CK2）和溴结构域9（Brd9）作为潜在的实验评估靶标。表面等离子体共振测定法显示，3 - 5本对端锚聚合酶-2具有良好的亲和力，以及，特别是3显示对A549细胞比用作参考化合物的公知的端锚聚合酶-2抑制剂XAV939更高的抗增殖活性。