All-in-one strategy to construct bifunctional covalent triazine-based frameworks for simultaneous extraction of per- and polyfluoroalkyl substances and polychlorinated naphthalenes in foods
Journal of Hazardous Materials,
Год журнала:
2023,
Номер
465, С. 133084 - 133084
Опубликована: Ноя. 26, 2023
Язык: Английский
NMR studies of complex formation between natural cyclodextrins and benzene
Journal of Inclusion Phenomena and Macrocyclic Chemistry,
Год журнала:
2024,
Номер
104(3-4), С. 129 - 136
Опубликована: Фев. 10, 2024
Язык: Английский
Chiral Discrimination Mechanisms by Silylated-Acetylated Cyclodextrins: Superficial Interactions vs. Inclusion
International Journal of Molecular Sciences,
Год журнала:
2022,
Номер
23(21), С. 13169 - 13169
Опубликована: Окт. 29, 2022
Cyclodextrin
derivatives
constitute
a
powerful
class
of
auxiliary
agents
for
the
discrimination
apolar
chiral
substrates.
Both
host-guest
inclusion
phenomena
and
interactions
with
derivatizing
groups
located
on
surface
macrocycle
could
drive
enantiodiscrimination;
thus,
it
is
important
to
understand
role
that
these
processes
play
in
rational
design
new
selectors.
The
purpose
this
study
compare
via
nuclear
magnetic
resonance
(NMR)
spectroscopy
efficiency
silylated-acetylated
α-,
β-,
γ-cyclodextrins
1,1,1,3,3-pentafluoro-2-(fluoromethoxy)-3-methoxypropane
(compound
B)
methyl
2-chloropropionate
(MCP).
NMR
DOSY
(Diffusion
Ordered
SpectroscopY)
experiments
were
conducted
determination
bound
molar
fractions
association
constants,
whereas
ROESY
(Rotating-frame
Overhauser
Enhancement
measurements
provided
information
hosts'
conformation
interaction
guests.
Compound
B,
endowed
fluorinated
moieties,
not
deeply
included
due
attractive
Si-F
occurring
at
external
cyclodextrins.
Therefore,
low
selectivity
toward
size
cyclodextrin
cavity
found.
By
contrast,
enantiodiscrimination
MCP
relies
optimal
fitting
between
guest
cavity.
Язык: Английский
Evaluation of β and γ-Cyclodextrins as a promising Bisoprolol drug carrier: docking, molecular dynamics and MM-PBSA free energy calculations
Research Square (Research Square),
Год журнала:
2024,
Номер
unknown
Опубликована: Янв. 16, 2024
Abstract
In
this
research
work,
the
binding
mechanism
of
Bisoprolol
(BIS)
drug
into
beta-cyclodextrin
(β-CD)
and
gamma-cyclodextrin
(γ-CD)
nanopores
were
investigated
using
docking,
molecular
dynamics
(MD)
simulations,
MM-PBSA
free
energy
calculations.
Also,
we
assessed
energetic
aspects
within
BIS-CDs
complex
under
different
thermal
conditions
in
four
stages
from
298
to
334
K,
which
includes
mammalian
body
temperature
order
approximate
physiological
conditions.
The
computational
results
reveal
that
encapsulation
BIS
cavities
CDs
is
reinforced
by
hydrogen
bonds
(HBs)
van
der
Waals
(vdW)
interactions
aqueous
phase.
Next,
analyzed
degree
complexation
between
at
temperatures.
findings
revealed
decreased
as
increased.
β-CD
exhibits
greater
stability
compared
other
medium.
approach
also
confirms
more
affinity
cavity.
Язык: Английский
NMR methods for studying inclusion complexes focused on chiral hosts
Journal of Inclusion Phenomena and Macrocyclic Chemistry,
Год журнала:
2024,
Номер
104(11-12), С. 547 - 568
Опубликована: Июль 4, 2024
Abstract
Hosts,
a
key
component
of
inclusion
complexes,
are
cyclic
oligomeric
compounds
containing
cavity
in
which
another
the
complex
is
bound
by
non-covalent
forces.
Chiral
hosts
particularly
important
and
interesting
because
they
allow
study
specific
intermolecular
interactions
molecular
recognition.
The
most
classes
chiral
their
physicochemical
properties
briefly
reviewed.
An
part
this
Review
description
selected
concepts
necessary
to
understand
behavior
complexes
studied
suitable
analytical
method
for
studying
complexes—nuclear
magnetic
resonance.
Язык: Английский
Evaluation of β‐ and γ‐Cyclodextrins as Promising Bisoprolol Drug Carriers: Docking, Molecular Dynamics and MM‐PBSA1 Free‐Energy Calculations*
ChemistrySelect,
Год журнала:
2024,
Номер
9(41)
Опубликована: Окт. 29, 2024
Abstract
In
this
research
work,
the
binding
mechanism
of
Bisoprolol
(BIS)
drug
into
beta‐cyclodextrin
(β‐CD)
and
gamma‐cyclodextrin
(γ‐CD)
nanopores
were
investigated
using
docking,
molecular
dynamics
(MD)
simulations,
MM‐PBSA
free
energy
calculations.
Also,
we
assessed
energetic
aspects
within
BIS‐CDs
complex
under
different
thermal
conditions
in
four
stages
from
298
to
334
K,
which
includes
mammalian
body
temperature
order
approximate
physiological
conditions.
The
computational
results
reveal
that
encapsulation
BIS
cavities
CDs
is
reinforced
by
hydrogen
bonds
(HBs)
van
der
Waals
(vdW)
interactions
aqueous
phase.
stability
inclusion
complexes
β
γ‐CD
with
was
confirmed
evaluating
system
stability,
flexibility,
dynamic
thermodynamic
properties
at
all
steps.
Next,
analyzed
degree
complexation
between
temperatures.
findings
revealed
decreased
as
increased.
translational
movement
outside
cavity
increased
range
310
K
more
than
β‐CD.
β‐CD
exhibits
greater
compared
medium.
approach
also
confirms
affinity
cavity.
keywords:
Bisoprolol,
β‐cyclodextrin,
γ‐cyclodextrin,
Molecular
dynamics,
energy.
Язык: Английский
NMR studies of complex formation between natural cyclodextrins and benzene
Research Square (Research Square),
Год журнала:
2023,
Номер
unknown
Опубликована: Дек. 21, 2023
Abstract
Inclusion
complexes
of
benzene
(Bz)
with
cyclodextrins
(CD)
have
been
investigated
so
far
using
non-NMR
techniques
resulting
in
conflicting
data.
Here,
the
first
application
NMR
spectroscopy
combination
rigorous
statistical
analysis
results
has
allowed
us
to
determine
accurately
stoichiometry
and
their
association
constants.
Titration
measurements
performed
by
1
H
D
2
O
at
a
magnetic
field
B
0
14.1
T.
αCD
γCD
host
molecules
form
weak
:
Bz.
In
contrast,
Bz
βCD
build
coexisting
solution
large
binding
Binding
second
molecule
is
strongly
cooperative.
Язык: Английский