Research Square (Research Square),
Journal Year:
2023,
Volume and Issue:
unknown
Published: Sept. 25, 2023
Abstract
In
this
study,
different
spectral
methods,
molecular
docking,
dynamics
simulation
are
applied
for
revealing
the
binding
mechanisms
of
coreopsin
to
CYP3A4/CYP2D6.
Coreopsin
quenches
CYPs
mainly
in
static
mode
and
supplement
dynamic
mode.
The
Kb
values
within
104
~
105
L·mol-1,
indicating
that
has
moderate
stronger
affinity
with
CYPs.
Meanwhile,
ability
CYP3A4-
is
than
CYP2D6-coreopsin
at
same
temperature.
It
also
demonstrated
significant
effects
on
secondary
structure
through
hydrogen
bonds
together
van
der
Waals
force.
optimal
mode,
specific
sites
two
complexes
determined
by
stability
formed
verified
using
dynamics.
International Journal of Molecular Sciences,
Journal Year:
2024,
Volume and Issue:
25(19), P. 10575 - 10575
Published: Oct. 1, 2024
The
enantioselective
binding
of
three
proton
pump
inhibitors
(PPIs)-omeprazole,
rabeprazole,
and
lansoprazole-to
two
key
plasma
proteins,
α1-acid
glycoprotein
(AGP)
human
serum
albumin
(HSA),
was
characterized.
interactions
between
PPI
enantiomers
proteins
were
investigated
using
a
multifaceted
analytical
approach,
including
high-performance
liquid
chromatography
(HPLC),
fluorescence
UV
spectroscopy,
as
well
in
silico
molecular
docking.
HPLC
analysis
demonstrated
that
all
PPIs
exhibited
enantioseparation
on
an
AGP-based
chiral
stationary
phase,
suggesting
stereoselective
to
AGP,
while
only
lansoprazole
showed
the
HSA-based
column.
Quantitatively,
ChemistrySelect,
Journal Year:
2024,
Volume and Issue:
9(35)
Published: Sept. 12, 2024
Abstract
The
interaction
between
linamarin
(LIN),
a
cyanogenic
glycoside,
and
human
serum
albumin
(HSA)
was
studied
by
multiple
spectroscopic
techniques
molecular
docking
simulation.
All
measurements
were
performed
under
physiological
conditions.
obtained
results
(including
the
binding
constants,
effective
quenching
constant
number
of
sites)
showed
that
complex
HSA‐LIN
is
formed.
values
Stern‐Volmer
constants
(6.70×10
3
,
5.53×10
1.95×10
)
indicate
fluorescence
HSA
static.
Results
site
marker
experiments
LIN
mainly
located
in
I
(subdomain
IIA)
HSA.
thermodynamic
parameters
process
occurs
spontaneously
through
hydrophobic
interactions.
Molecular
are
good
agreement
with
experimental
data.
Furthermore,
computational
revealed
binds
cavity
TRP
214,
is,
subdomain
IIA
(site
I)
This
comprehensive
study
provides
deeper
insight
into
ligand
which
may
be
useful
drug
design
pharmacology.
The
current
study
describes
the
preparation
of
chitosan
nanoparticles
(CNPs)
using
hydroxychloroquine
(HCQ),
widely
used
in
traditional
medicine
due
to
its
diverse
phar-macological
and
medicinal
uses.
This
work
aims
combine
HCQ
drug
with
CS
NPs
generate
a
novel
nanocomposite
improved
characteristics
bioavailability.
HCQ@CS
is
roughly
shaped
like
roadways
has
smooth
surface
an
average
size
159.3±7.1
nm,
PdI
0.224±0.101,
zeta
potential
+46.6±0.8
mV.
To
aid
development
pharmaceutical
systems
for
use
cancer
therapy,
binding
mech-anism
affinity
interaction
between
BSA
were
ex-amined
stopped-flow,
other
spectroscopic
approaches,
supplemented
by
molecular
docking
analysis.
driven
ground-state
complex
formation
that
may
be
accompanied
non-radiative
energy
transfer
process,
constants
indicated
NPs-BSA
was
more
stable
than
HCQ-BSA.
stopped-flow
analysis
demonstrated
that,
addition
increasing
affinity,
nano
formulation
NPS
changes
process
open
up
new
routes
interaction.
Docking
experiments
verified
HCQ-BSA
complex,
site
I
on
structure,
primarily
amino
acids
Thr
578,
Gln
579,
525,
Tyr
400,
Asn
404.
Furthermore,
nano-formulation
not
only
increased
cytotoxicity
against
A549
lung
cell
line
(IC50
=
28.57±1.72
g/ml)
compared
(102.21±0.67)
g/ml),
but
also
exhibited
higher
anti-bacterial
activity
both
Gram-positive
Gram-negative
bacteria
when
chloramphenicol
which
agreement
constants.
developed
this
offer
viable
therapy
option
cancer.
Research Square (Research Square),
Journal Year:
2023,
Volume and Issue:
unknown
Published: Sept. 25, 2023
Abstract
In
this
study,
different
spectral
methods,
molecular
docking,
dynamics
simulation
are
applied
for
revealing
the
binding
mechanisms
of
coreopsin
to
CYP3A4/CYP2D6.
Coreopsin
quenches
CYPs
mainly
in
static
mode
and
supplement
dynamic
mode.
The
Kb
values
within
104
~
105
L·mol-1,
indicating
that
has
moderate
stronger
affinity
with
CYPs.
Meanwhile,
ability
CYP3A4-
is
than
CYP2D6-coreopsin
at
same
temperature.
It
also
demonstrated
significant
effects
on
secondary
structure
through
hydrogen
bonds
together
van
der
Waals
force.
optimal
mode,
specific
sites
two
complexes
determined
by
stability
formed
verified
using
dynamics.
