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.
ChemistrySelect,
Journal Year:
2025,
Volume and Issue:
10(16)
Published: April 1, 2025
Abstract
Drug
interactions
with
receptors
determine
their
biological
activity.
Among
the
proteins,
human
serum
albumin
(HSA)
is
most
commonly
used
as
model
protein
to
explore
such
interactions.
The
heterocyclic
molecule,
2‐(4‐aminophenyl)
benzothiazole
(APB),
known
have
various
potential.
binding
of
APB
HSA
has
been
presented
by
looking
into
parameters
and
effect
on
structural
aspect
protein.
constant
(K
b
),
number
sites
(n),
quenching
SV
bimolecular
(k
q
)
estimated
from
experimental
spectroscopic
methods.
was
found
be
in
order
10
5
M
−1
.
Quenching
fluorescence
at
303,
308,
313
K
showed
a
dynamic
nature
quenching.
spontaneous
negative
free
energy
change
(ΔG
0
).
binding's
enthalpy
(ΔH0)
entropy
(ΔS0)
changes
suggested
significant
role
electrostatic
force.
Site‐specific
marker
displacement
studies
revealed
subdomain
IIA.
Circular
dichroism
(CD)
no
visible
HSA.
finding
corroborated
molecular
docking
that
location
This
study
may
help
understand
its
analogues
or
related
structures
aid
designing
molecules
better
International Journal of Molecular Sciences,
Journal Year:
2023,
Volume and Issue:
24(18), P. 14103 - 14103
Published: Sept. 14, 2023
The
current
study
describes
the
encapsulation
of
hydroxychloroquine,
widely
used
in
traditional
medicine
due
to
its
diverse
pharmacological
and
medicinal
uses,
chitosan
nanoparticles
(CNPs).
This
work
aims
combine
HCQ
drug
with
CS
NPs
generate
a
novel
nanocomposite
improved
characteristics
bioavailability.
HCQ@CS
are
roughly
shaped
like
roadways
have
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
mechanism
affinity
interaction
between
BSA
were
examined
using
stopped-flow
other
spectroscopic
approaches,
supplemented
by
molecular
docking
analysis.
is
driven
ground-state
complex
formation
that
may
be
accompanied
non-radiative
energy
transfer
process,
constants
indicate
NPs–BSA
was
more
stable
than
HCQ–BSA.
analysis
demonstrated
that,
addition
increasing
affinity,
nanoformulation
NPS
changes
process
open
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,
not
only
increased
cytotoxicity
against
A549
lung
cell
line
(IC50
=
28.57
1.72
μg/mL)
compared
(102.21
0.67
μg/mL),
but
also
exhibited
higher
antibacterial
activity
both
Gram-positive
Gram-negative
bacteria
when
chloramphenicol,
which
agreement
constants.
developed
this
offer
viable
therapy
option
cancer.
