Journal of Biomolecular Structure and Dynamics,
Год журнала:
2024,
Номер
unknown, С. 1 - 21
Опубликована: Янв. 28, 2024
Breast
cancer
poses
a
significant
global
challenge,
prompting
researchers
to
explore
novel
approaches
for
potential
treatments.
In
this
study,
we
investigated
the
binding
free
energy
(ΔG)
of
bevacizumab,
an
anti-cancer
therapy
targeting
angiogenesis
through
inhibition
vascular
endothelial
growth
factor
(VEGF),
with
various
proto-oncogenes
including
CDK4,
EGFR,
frizzled,
IGFR,
OmoMYC,
and
KIT.
Our
in-silico
investigation
revealed
that
hydrogen
bonding
is
pivotal
in
inducing
conformational
changes
within
DNA
structure,
impeding
its
replication
preventing
cell
death.
Molecular
docking
results
presence
crucial
bonds
supported
formation
stable
bevacizumab
complexes.
The
molecular
scores
tested
complexes
were
CDK4
(Score
=
−7.2
kcal/mol),
EGFR
−8.5
frizzled
−6.9
IGFR
−7.8
KIT
−6.5
MYC
−8.3
kcal/mol).
mode
demonstrated
vital
correlated
observed
gap.
Notably,
calculated
energies
compounds
are
as
follows:
(ΔG
24275.195
±
6411.293
kJ/mol),
363273.625
8731.466
181751.990
28438.515
162414.725
10728.367
40162.585
4331.017
434783.463
53989.676
kJ/mol).
Furthermore,
extensive
100
ns
MD
simulations,
complex
structure.
simulations
confirmed
stability
proto-oncogenes.
study
highlight
promising
candidate
anticancer
treatment.
identification
bonding,
along
scores,
provides
valuable
insights
into
interactions
These
findings
open
new
avenues
future
research
development
targeted
breast
other
related
malignancies.
Frontiers in Oncology,
Год журнала:
2024,
Номер
14
Опубликована: Апрель 10, 2024
Cancer
is
a
severe
disease
that
results
in
death
all
countries
of
the
world.
A
nano-based
drug
delivery
approach
best
alternative,
directly
targeting
cancer
tumor
cells
with
improved
cellular
uptake.
Different
types
nanoparticle-based
carriers
are
advanced
for
treatment
cancer,
and
to
increase
therapeutic
effectiveness
safety
therapy,
many
substances
have
been
looked
into
as
carriers.
Lipid-based
nanoparticles
(LBNPs)
significantly
attracted
interest
recently.
These
natural
biomolecules
alternate
other
polymers
frequently
recycled
medicine
due
their
amphipathic
properties.
Lipid
typically
provide
variety
benefits,
including
biocompatibility
biodegradability.
This
review
covers
different
classes
LBNPs,
characterization
synthesis
technologies.
discusses
most
significant
advancements
lipid
nanoparticle
technology
use
administration.
Moreover,
also
emphasized
applications
used
types.
Trends in Sciences,
Год журнала:
2024,
Номер
21(8), С. 8287 - 8287
Опубликована: Июнь 1, 2024
The
spread
of
infectious
diseases
such
as
COVID-19
depends
on
complex
fluid
dynamics
interactions
between
pathogens
and
phases,
including
individual
droplets
multiphase
clouds.
Understanding
these
is
crucial
for
predicting
controlling
disease
spread.
This
applies
to
human
animal
exhalations,
coughs
sneezes,
well
bursting
bubbles
that
create
micron-sized
in
various
indoor
outdoor
environments.
By
exploring
case
studies
this
regard,
study
examines
the
emerging
field
transmission,
focusing
flows,
interfacial
turbulence,
pathogens,
traffic,
aerosol
ventilation,
breathing
microenvironments.
These
results
indicate
increased
ventilation
rates
local
methods
can
effectively
reduce
concentration
SARS-CoV-2-laden
aerosols
immediate
spaces
individuals.
In
a
displacement-ventilated
room,
both
neutral
unstable
conditions
were
more
effective
removing
breathed
from
air,
regardless
presence
test
subjects.
However,
stable
may
increase
risk
infection
individuals
living
confined
spaces.
Thus,
findings
are
useful
providing
practical
guidance
managing
airborne
infections.
HIGHLIGHTS
Fluid
affect
transmission
explored
flow,
dispersion,
respiratory
zones
Increased
SARS-CoV-2
Displacement
eliminates
under
Cramped
damp
environments
GRAPHICAL
ABSTRACT
Nanomaterials,
Год журнала:
2024,
Номер
14(17), С. 1424 - 1424
Опубликована: Авг. 31, 2024
The
increasing
incidence
of
breast
cancers
(BCs)
in
the
world
population
and
their
complexity
high
metastatic
ability
are
serious
concerns
for
healthcare
systems.
Despite
significant
progress
medicine
made
recent
decades,
efficient
treatment
invasive
still
remains
challenging.
Chemotherapy,
a
fundamental
systemic
method,
is
burdened
with
severe
adverse
effects,
efficacy
limited
by
resistance
development
risk
disease
recurrence.
Also,
current
diagnostic
methods
have
certain
drawbacks,
attracting
attention
to
idea
developing
novel,
more
sensitive
detection
therapeutic
modalities.
It
seems
solution
these
issues
can
be
provided
nanotechnology.
Particularly,
quantum
dots
(QDs)
been
extensively
evaluated
as
potential
targeted
drug
delivery
vehicles
and,
simultaneously,
sensing
bioimaging
probes.
These
fluorescent
nanoparticles
offer
unlimited
possibilities
surface
modifications,
allowing
attachment
biomolecules,
such
antibodies
or
proteins,
molecules,
among
others.
In
this
work,
we
discuss
applicability
QDs
cancer
diagnostics
light
knowledge.
We
begin
introducing
molecular
histopathological
features
BCs,
standard
regimens,
methods.
Further,
QDs,
along
uptake,
biodistribution
patterns,
cytotoxicity,
described.
Based
on
reports
published
years,
present
research
possible
QD
use
improving
BC
chemotherapeutic
photosensitizing
agents,
stages
development.
also
address
limitations
open
questions
regarding
topic.
Abstract
This
study
investigates
the
potential
of
alkaloids
–
nitidine,
harmine,
harmaline,
berberine,
and
magnoflurine
as
inhibitors
HIV
–CD4
binding,
focusing
on
their
molecular
interactions,
binding
affinities,
pharmacokinetic
properties.
Molecular
docking
results
revealed
that
all
exhibited
high-affinity
to
CD4
receptor
showed
significant
interactions
with
spike
protein
(
-SP).
Interaction
analysis
nitidine
harmaline
formed
hydrogen
bonds
hydrophobic
while
harmine
relied
van
der
Waals
forces
π-stacking.
Pharmacokinetic
evaluations,
based
Lipinski’s
Rule
Five,
favorable
oral
bioavailability,
moderate
lipophilicity,
blood–brain
barrier
permeability,
having
a
bioavailability
score
0.55,
showing
promising
candidate
for
development
anti-
therapeutics,
supported
by
solid
stability
in
MD
simulations,
profiles.
simulations
confirmed
CD4–
-SP
complex,
magnesium
fluoride
highest
strength
minimal
structural
deviation,
berberine
stability.
MM-GBSA
calculations
most
potent
inhibitor
free
energy.
Current Drug Targets,
Год журнала:
2024,
Номер
25(4), С. 241 - 260
Опубликована: Янв. 29, 2024
Cancer
is
the
most
widely
studied
disorder
in
humans,
but
proper
treatment
has
not
yet
been
developed
for
it.
Conventional
therapies,
like
chemotherapy,
radiation
therapy,
and
surgery,
have
employed.
Such
therapies
target
only
cancerous
cells
also
harm
normal
cells.
therapy
does
result
specific
targeting
hence
leads
to
severe
side
effects.
The
main
objective
of
this
study
explore
QDs.
QDs
are
used
as
nanocarriers
diagnosis
at
same
time.
They
based
on
principle
theranostic
approach.
can
be
conjugated
with
antibodies
