Advanced Theory and Simulations,
Год журнала:
2024,
Номер
unknown
Опубликована: Июль 20, 2024
Abstract
To
develop
the
drugs
as
a
second
line
of
preventing
serious
form
illness,
blocking
interaction
between
receptor‐binding
domain
(RBD)
in
SARS‐CoV‐2
S‐protein
(spike
protein)
with
human
ACE2
(Angiotensin
converting
enzyme
2)
can
potentially
prevent
from
interacting
host
cells.
In
this
research,
20
drug
compounds
are
examined
using
docking
to
identify
potential
that
bind
at
common
level
RBD‐ACE2
complex
and
compared
results
two
standard
offered
(Favipiravir,
Arbidol).
Among
drugs,
Ozanimod
Prazosin
selected
best
by
reviewing
scores
active
position
RBD‐ACE2.
The
molecular
dynamics
simulation
showed
binding
energy
−14.24
kcal
mol
−1
has
higher
capability
than
−9.55
block
spike
protein
RBD
enzyme.
effectively
binds
inhibits
residues
critical
interaction.
This
compound
is
expected
be
effective
inhibitor
S‐
Chemical Physics Impact,
Год журнала:
2024,
Номер
8, С. 100570 - 100570
Опубликована: Март 13, 2024
Clioquinol
is
an
antifungal
medication
that
used
to
treat
skin
diseases
such
as
dermatitis,
foot
inflammation,
sports
itch,
and
ringworm
The
electron
localization
delocalization
indices
in
position
space
are
further
quantum
chemical
instruments
commonly
utilized
understand
complex
bonding
conditions
molecules
solids.
LOL
carried
out
it's
the
three-dimensional
function
of
kinetic
energy
density,
its
interpretation
based
on
fact
small
region.
Fukui
functions
descriptors
can
be
explain
how
systems
react
movement.
Molecular
docking
determines
ligand
binding
affinity
with
protein
receptors
by
utilizing
atomic-level
coordination
processes
molecular
interactions
occur
between
them.
A
study
was
for
Human
Estrogen
Receptors
Cloquinol.
Through
properties
molecules,
behavior
analyzed
using
Dynamics.
Absorption,
Distribution,
Metabolism,
Excretion,
Toxicity
chemicals
a
crucial
components
discovery
development
novel
medications.
good
drug
candidate
should
exhibit
right
therapeutic
dose,
ADMET
properties,
adequate
efficacy
against
target.
Abstract
In
this
research
work,
we
employed
density
functional
theory
(DFT)
calculations
both
in
gas
and
aqueous
environment
to
examine
the
gemcitabine
drug
delivery
efficacy
of
M@B
40
(M
=
Mg
Ca)
fullerene.
The
outcomes
revealed
that
tends
bind
through
its
double
bonded
O
group
boron
atom
Mg@B
Ca@B
fullerenes,
resulting
with
significant
adsorption
energies.
QTAIM
analysis
is
utilized
clarify
interaction
between
fullerene
complex,
uncovering
existence
partial
covalent
interactions.
NBO
MEP
analyses
provides
additional
support
for
charge
transfer
occurring
loading
capacity
metal‐encapsulated
B
high,
as
they
can
accommodate
up
five
molecules.
release
process
recovery
time
are
also
conducted
facilitate
rapid
desorption
from
carrier.
These
findings
offer
valuable
insights
into
potential
applications
realm
within
biological
systems.
International Journal of Quantum Chemistry,
Год журнала:
2024,
Номер
124(20)
Опубликована: Окт. 14, 2024
ABSTRACT
Co‐delivering
FDA‐approved
drugs
can
be
less
harmful
and
boost
biological
activity
by
targeting
different
protein
mechanism
at
same
time.
Gemcitabine
5‐Fluorouracil
(GE5F)
adduct
work
together
to
destroy
cancer
cells
increase
the
efficacy
in
fight
against
breast
cancer.
The
basis
set
B3LYP/6‐311
G
was
utilized
this
investigation
improve
structure
of
GE5F
adduct.
natural
bond
analysis
exhibited
intermolecular
interactions
Electronic
transitions
were
seen
π
→
π*,
theoretical
calculations
performed
for
ultraviolet
visible
spectrum.
energy
gap
between
HOMO
LUMO
used
study
adduct's
structural
stability
reactivity;
computed
(Δ
E
)
3.912
eV.
Mulliken
charge
population
assessed
complex
structure's
electrostatic
potential
established.
Weak
using
RDG
analysis,
topological
aspects
investigated
LOL
ELF
analysis.
Investigating
adsorption,
distribution,
metabolism,
excretion,
toxicity
properties,
results
confirmed
that
comes
under
safety
parameters
being
a
drug‐likeness
molecule.
Molecular
docking
experiments
conducted
target
proteins
molecule
had
higher
binding
affinity
as
indicated
scores,
which
validated
better
combinatorial
interaction
gemcitabine
5‐Fluorouracil.
With
−
9.4
kcal/mol,
molecule's
strongest
capacity
PARP
protein,
stable
confirmation
observed
through
molecular
dynamic
simulation
100
ns
with
four
hydrogen
interactions.
These
silico
finding
will
pave
way
vitro
vivo
enhancement
FDA
approved
drugs.
Drug and Chemical Toxicology,
Год журнала:
2025,
Номер
unknown, С. 1 - 17
Опубликована: Фев. 28, 2025
In
this
study,
a
comprehensive
analysis
of
the
CMA2OEM-co-DVB-co-AMPS
(2-(bis(cyanomethyl)amino)-2-oxoethyl
methacrylate-co-divinylbenzene-co-2-acrylamido-2-methyl-1-propanesulfonic
acid)
and
CMA2OEM-co-DVB-co-VIM
methacrylate-co-divinylbenzene-co-vinylimidazole)
terpolymers
was
conducted.
The
structural
chemical
properties
were
examined
using
Fourier
transform
infrared
(FT-IR)
spectroscopy,
frontier
molecular
orbital
analysis,
electrostatic
potential
(MEP)
maps,
1H,
13C
NMR
thermochemistry
surface
maps
(TCSM),
toxicity
assessments,
physical
properties,
electron
localization
function
(ELF),
total
(ESP)
analyses.
silico
analyses,
quantitative
structure–activity
relationship
(QSAR)
model
used
for
Toxicity
Estimation
Software
Tool
(TEST)
ProTox
3.0,
web-based
virtual
laboratory,
oral
prediction.
estimates
TEST
showed
that
both
exhibited
low
profiles.
Oral
prediction
emphasizes
may
pose
greater
risk
compared
to
CMA2OEM-co-DVB-co-AMPS.
addition,
experimental
thermal
characterization
these
also
performed.
These
analyses
have
provided
significant
insights
into
applications
functional
terpolymers.
Journal of Biomolecular Structure and Dynamics,
Год журнала:
2024,
Номер
unknown, С. 1 - 14
Опубликована: Ноя. 23, 2024
Novel
biomedical
applications
of
various
nanomaterials
are
being
extensively
researched
as
drug
delivery
systems.
These
deliver
anticancer
treatments
into
the
specific
tumor
cell
sites,
which
reduces
their
terrible
side
effects.
In
this
study,
we
have
used
DFT/B3LYP/6-311++G(d,p)
level
theory
to
examine
efficacy
pristine
B40
fullerene
(Boron)
a
vehicle
for
gemcitabine
an
anti-lung
cancer
medication
at
position.
From
our
investigation
most
stable
adsorption
orientation
was
observed
between
double
bonded
oxygen
atom
and
six
membered
ring
boron
atoms
both
in
gas
solvent
phases.
The
frontier
molecular
orbitals
QTAIM
studies
further
support
interaction
with
fullerene.
NBO
MEP
methods
show
substantial
charge
transfer
from
molecules
Overall,
results
suggest
that
effectively
adsorbs
hence
can
be
tool
system.
