14-3-3s通过蛋白–蛋白相互作用来调控多种生物功能，如信号传导、新陈代谢、细胞生长及细胞增殖等。本研究选取14-3-3 σ 作为靶标来筛选蛋白–蛋白相互作用的天然产物抑制剂。通过分子对接方法从台湾天然产物数据库中筛选出可能的抑制剂，并通过分子动力学方法模拟抑制剂与14-3-3 σ 的复合物的结合特性。由MMGBSA方法计算结合自由能定量探讨抑制剂与4-3-3 σ 的结合强度。研究表明存在两种潜在的14-3-3 σ 抑制剂。
14-3-3s regulates a variety of biological functions through protein-protein interactions, such as signaling, metabolism, cell growth, and cell proliferation. In this study, 14-3-3 σ was selected as a target to screen for natural product inhibitors of protein-protein interactions. The possible inhib-itors were screened from the Taiwan natural product database by molecular docking and the binding models between the inhibitor and 14-3-3σ were understood by molecular dynamics sim-ulations. The binding free energy of inhibitor/4-3-3σ was quantitatively investigated by the MM-GBSA method. This study has shown that there are two potential 14-3-3 σ inhibitors.