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Smart Materials Congress 2019 Nano Research and Applications
ISSN: 2471-9838 Page 49
August 01-02, 2019
Dublin, Ireland
Smart Materials and
Structures
8th International Conference on
Nano Res Appl 2019, Volume 05
Molecular recognition via hydrogen bonding in glycine
with α /β-glucopyranosoide complexes: A DFT and Fourier
transform infrared spectroscopy
Sara Ahmadi
Islamic Azad University, Iran
Molecular recognition by specific targets is at the
heart of the life processes. It has been shown that
the interactions between carbohydrates and proteins
mediate a broad range of biological activities, starting
from fertilization, embryogenesis, and tissue maturation
and extending to such pathological processes as tumor
metastasis. Glycine is one of the amino acid which fuels
cancer cells and rapidly dividing cancer cells require the
amino acid glycine but proliferating noncancerous cells
did not show this reliance, suggesting that inhibiting cells’
ability to take up or metabolize glycine or extracting the
glycine fromcellsmay be an effective anticancer strategy.
The physicochemical nature of sugar-protein interaction
has been a matter of debate for years. Herein, we
undertake the DFT calculation to optimize the geometry
of n-octyl-α/β-d-glucopyranosidwith glycine and used the
atoms in molecules (AIM) approach to characterize the
nature of the intermolecular hydrogen bonds. Interactions
between n-octyl-α/β-d-glucopyranosid and glycine were
analysed by temperature-dependent FTIR spectroscopy
as well. Our results show that the complex of glycine
with glucopyranoside has proved to contain many of the
molecular features associated with protein-carbohydrate
interactions. All OH groups and the ring oxygen atoms of
the bound sugar are involved in the formation of hydrogen
bonds. Most of the hydrogen bonds exhibit nearly optimal
geometries. The CHs of the sugar chain participate in the
formation of the CH…π interactions with the nitrogen
of the glycine molecule. Indeed, in the complexes of
sugar-binding proteins, all the polar groups (OHs and
ring oxygen) of the bound monopyranosides are involved
in the formation of hydrogen bonds. We have provided
experimental and theoretical evidence on the formation
of complexes between glycine with glucopyranoside by
arrays of multiple hydrogen bonds. Whilst the hydrogen
bonds formed between O-H4 group and the Glycine in
these complexes seem to be the strongest in this work,
the presence of multiple hydrogen bonds may help
stabilise of the complexes.