14-3-3ζ/SOS1pS PPI 界面的实验和计算药物开发探索。
Experimental and Computational Druggability Exploration of the 14-3-3ζ/SOS1pS PPI Interface.
机构信息
Department of Biochemical Engineering and Institute for Complex Molecular Systems, Laboratory of Chemical Biology, University of Technology Eindhoven, 5600 MB, Eindhoven, The Netherlands.
Department of Biotechnology, Chemistry and Pharmacy, Department of Excellence 2018-2022, University of Siena, Via Aldo Moro 2, 53100 Siena, Italy.
出版信息
J Chem Inf Model. 2020 Dec 28;60(12):6555-6565. doi: 10.1021/acs.jcim.0c00722. Epub 2020 Nov 2.
The exploration of the druggability of certain protein-protein interactions (PPIs) still remains a challenging task in drug discovery. Here, we present a case study using the 14-3-3-PPI, showing how small molecules can be located that are able to modulate this key oncogenic pathway. A workflow embracing biophysical techniques and MD simulations was developed to evaluate the potential of a 14-3-3ζ PPI system to bind new tool compounds. The significance of the use of computational approaches to compensate for the limitations of experimental techniques is demonstrated.
某些蛋白质-蛋白质相互作用（PPIs）的成药性探索仍然是药物发现中的一项具有挑战性的任务。在这里，我们通过使用 14-3-3-PPI 展示了一个案例研究，展示了如何找到能够调节这一关键致癌途径的小分子。我们开发了一个包含生物物理技术和 MD 模拟的工作流程，以评估 14-3-3ζ PPI 系统结合新工具化合物的潜力。本文证明了计算方法的使用对于弥补实验技术的局限性的重要性。
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