Dipartimento di Scienze Farmaceutiche e Biomediche, Università di Salerno, Via Ponte Don Melillo, 84084 Fisciano (SA), Italy.
Bioorg Med Chem. 2012 Jun 1;20(11):3596-602. doi: 10.1016/j.bmc.2012.03.072. Epub 2012 Apr 6.
A small library of phenolic natural compounds belonging to different chemical classes was screened on a panel of targets involved in the genesis and progression of cancer. The re-investigation of their potential activity was achieved through the Inverse Virtual Screening approach. The normalization of the predicted binding energies permitted the selection of promising compounds on definite targets, avoiding the selection of false positive results. In vitro biological tests revealed the inhibitory activity of xanthohumol and isoxanthohumol on PDK1 and PKC protein kinases. This study validates the robustness of the Inverse Virtual Screening in silico approach as a useful tool for the identification of the specific biological activity of a given set of compounds.
一个包含不同化学类别的酚类天然化合物的小文库，在一组涉及癌症发生和进展的靶点上进行了筛选。通过反向虚拟筛选方法对其潜在活性进行了重新研究。通过预测结合能的归一化，选择了针对特定靶标的有前途的化合物，避免了假阳性结果的选择。体外生物试验显示了黄腐酚和异黄腐酚对 PDK1 和 PKC 蛋白激酶的抑制活性。这项研究验证了反向虚拟筛选在计算方法中的稳健性，是鉴定给定化合物集的特定生物活性的有用工具。
