College of Pharmaceutical Sciences, Zhejiang University, 866 Yuhangtang Road, Hangzhou 310058, China; Department of Biotechnology, Asia University, Taichung 41354, Taiwan; Department of Biomedical Informatics, Asia University, Taichung 41354, Taiwan; China Medical University Beigang Hospital, Yunlin 65152, Taiwan; Laboratory of Computational and Systems Biology, China Medical University, Taichung 40402, Taiwan; Department of Medical Research, China Medical University Hospital, Taichung 40447, Taiwan; Computational and Systems Biology, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.
Drug Discov Today. 2013 Oct;18(19-20):910-5. doi: 10.1016/j.drudis.2013.04.008. Epub 2013 Apr 30.
Structural disorders of proteins make drug design a difficult task. The gel-like state of intrinsically disordered protein (IDP) or intrinsically disordered regions (IDRs) remains a big puzzle for drug designers. Here, we propose a novel concept for drug design by understanding protein disintegration and protein-protein interaction (PPI) using molecular dynamics (MD) simulation and propose a possible approach for overcoming current obstacles in IDP drug design.
蛋白质结构紊乱使得药物设计成为一项艰巨的任务。无规卷曲蛋白质（IDP）或无规卷曲区域（IDR）的凝胶状状态仍然是药物设计师面临的一个大难题。在这里，我们通过使用分子动力学（MD）模拟理解蛋白质解体和蛋白质-蛋白质相互作用（PPI），提出了一种药物设计的新概念，并提出了克服 IDP 药物设计当前障碍的可能方法。
