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 journalArticle

2 Citations (Scopus)

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

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activity (biology)
Conformations
Nanostructures
Nanorings
Nanocapsules
Medical nanotechnology
Molecules
Molecular modeling
Nuclear magnetic resonance spectroscopy
Free energy
molecules
Hydrogen bonds
mass spectroscopy
free energy
Spectroscopy
hydrogen bonds
Transmission electron microscopy
nuclear magnetic resonance
transmission electron microscopy
spectroscopy

All Science Journal Classification (ASJC) codes

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

Cite this

Zhu, H., Wang, Y., Wang, Y., Zhao, S., Zhao, M., Gui, L., ... Peng, S. (2013). Folded conformation, cyclic pentamer, nanostructure, and PAD4 binding mode of YW3-56. Journal of Physical Chemistry C, 117(19), 10070-10078. https://doi.org/10.1021/jp311726k
Zhu, Haimei ; Wang, Yuji ; Wang, Yaonan ; Zhao, Shurui ; Zhao, Ming ; Gui, Lin ; Xu, Wenyun ; Chen, Xiangyun Amy ; Wang, Yanming ; Peng, Shiqi. / Folded conformation, cyclic pentamer, nanostructure, and PAD4 binding mode of YW3-56. In: Journal of Physical Chemistry C. 2013 ; Vol. 117, No. 19. pp. 10070-10078.
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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.",
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Zhu, H, Wang, Y, Wang, Y, Zhao, S, Zhao, M, Gui, L, Xu, W, Chen, XA, Wang, Y & Peng, S 2013, 'Folded conformation, cyclic pentamer, nanostructure, and PAD4 binding mode of YW3-56', Journal of Physical Chemistry C, vol. 117, no. 19, pp. 10070-10078. https://doi.org/10.1021/jp311726k

Folded conformation, cyclic pentamer, nanostructure, and PAD4 binding mode of YW3-56. / Zhu, Haimei; Wang, Yuji; Wang, Yaonan; Zhao, Shurui; Zhao, Ming; Gui, Lin; Xu, Wenyun; Chen, Xiangyun Amy; Wang, Yanming; Peng, Shiqi.

In: Journal of Physical Chemistry C, Vol. 117, No. 19, 16.05.2013, p. 10070-10078.

Research output: Contribution to journalArticle

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AU - Zhu, Haimei

AU - Wang, Yuji

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AU - Zhao, Shurui

AU - Zhao, Ming

AU - Gui, Lin

AU - Xu, Wenyun

AU - Chen, Xiangyun Amy

AU - Wang, Yanming

AU - Peng, Shiqi

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AB - 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.

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