Folded conformation, cyclic pentamer, nanostructure, and PAD4 binding mode of YW3-56

Haimei Zhu, Yuji Wang, Yaonan Wang, Shurui Zhao, Ming Zhao, Lin Gui, Wenyun Xu, Xiangyun Amy Chen, Yanming Wang, Shiqi Peng

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

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 π-π 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.

Original languageEnglish (US)
Pages (from-to)10070-10078
Number of pages9
JournalJournal of Physical Chemistry C
Volume117
Issue number19
DOIs
StatePublished - May 16 2013

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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