Dipartimento di Scienze Farmaceutiche e Biomediche, Università di Salerno, Via Ponte Don Melillo, 84084 Fisciano (SA), Italy.
J Nat Prod. 2011 Jun 24;74(6):1401-7. doi: 10.1021/np100935s. Epub 2011 May 4.
An inverse virtual screening in silico approach has been applied to natural bioactive molecules to screen their efficacy against proteins involved in cancer processes, with the aim of directing future experimental assays. Docking studies were performed on a panel of 126 protein targets extracted from the Protein Data Bank, to analyze their possible interactions with a small library of 43 bioactive compounds. Analysis of the molecular docking results was performed through the use of tables containing energy data organized in a matrix. The application of this approach may facilitate the prediction of the activity of unknown ligands for known targets involved in the development of cancer and could be applied to other models based on different libraries of ligands and different panels of targets.
已经应用了一种反向虚拟筛选的计算方法来筛选天然生物活性分子对涉及癌症过程的蛋白质的疗效，旨在指导未来的实验检测。对从蛋白质数据库中提取的 126 个蛋白质靶标进行了对接研究，以分析它们与一小部分 43 种生物活性化合物的可能相互作用。通过使用包含按矩阵组织的能量数据的表格来分析分子对接结果。该方法的应用可以促进对已知靶标中未知配体活性的预测，这些靶标涉及癌症的发展，并且可以应用于其他基于不同配体库和不同靶标组的模型。
