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1 article(s) from Fatma, Kehkeshan

Structure elucidation of β-cyclodextrin–xylazine complex by a combination of quantitative ¹H–¹H ROESY and molecular dynamics studies

Syed Mashhood Ali,
Kehkeshan Fatma and
Snehal Dhokale

Beilstein J. Org. Chem. 2013, 9, 1917–1924, doi:10.3762/bjoc.9.226

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Graphical Abstract

Figure 1: Structure of xylazine.

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Figure 2: Comparative ¹H NMR spectra of pure β-CD and a 1:1 β-CD–xylazine mixture showing β-CD regions.

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Figure 3: Scott’s plot of the chemical shift changes of β-CD cavity protons during titration with xylazine in...

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Figure 4: Full ROESY spectrum of a β-CD-xylazine 1:1 mixture showing intermolecular crosspeaks.

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Figure 5: Two probable modes of the inclusion of xylazine into the β-CD cavity.

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Figure 6: Coordinate system used to define the complexation process.

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Figure 7: The time evolution of the potential energy calculated from the MD run in vacuum from (a) wide side ...

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Figure 8: Snapshots showing the inclusion of xylazine into the β-CD cavity as obtained in the MD trajectory f...

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Figure 9: Snapshots showing the inclusion of xylazine into the β-CD cavity as obtained in the MD trajectory f...

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Figure 10: Side and front views of the proposed conformation of the β-CD-xylazine complex.

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Published 23 Sep 2013

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Structure elucidation of β-cyclodextrin–xylazine complex by a combination of quantitative 1H–1H ROESY and molecular dynamics studies

Structure elucidation of β-cyclodextrin–xylazine complex by a combination of quantitative ¹H–¹H ROESY and molecular dynamics studies