Folded Conformation, Cyclic Pentamer, Nanostructure, and PAD4 Binding Mode of YW3-56

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• 作者：Haimei Zhu ; Yuji Wang ; Yaonan Wang ; Shurui Zhao ; Ming Zhao ; Lin Gui ; Wenyun Xu ; Xiangyun Amy Chen ; Yanming Wang ; Shiqi Peng
• 刊名：The Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：May 16, 2013
• 年：2013
• 卷：117
• 期：19
• 页码：10070-10078
• 全文大小：594K
• 年卷期：v.117,no.19(May 16, 2013)
• ISSN：1932-7455

文摘

The physical and chemical mechanisms of small molecules with pharmacological activity forming nanostructures are developing into a new field of nanomedicine. By using ROESY 2D NMR spectroscopy, tandem mass spectroscopy, transmission electron microscopy, and computer-assisted molecular modeling, this paper demonstrates the contribution of the folded conformation, the intra- and intermolecular 蟺鈥撓€ stacking, the intra- and intermolecular hydrogen bonds, and the receptor binding free energy of 6-dimethylaminonaph-2-yl-{N-S-[1-benzylcarba-moyl-4-(2-chloroacetamidobutyl)]-carboxamide (YW3-56) to the rapid formation of nanorings and the slow formation of nanocapsules. Thus we have developed a strategy that makes it possible to elucidate the physical and chemical mechanisms of bioactive small molecules forming nanostructures.