Polycyclic aromatic compounds,
Год журнала:
2023,
Номер
44(2), С. 1221 - 1237
Опубликована: Март 20, 2023
Breast
cancer
continues
to
be
the
biggest
cause
of
mortality
for
women
worldwide,
taking
lives
millions
each
year.
As
a
result,
scientists
are
now
exploring
possibility
metal-based
complexes
as
anticancer
therapies.
Notwithstanding,
polypyridyl
coordinated
Re(I)
have
demonstrated
tremendous
promise
cancer-fighting
medications.
Therefore,
intent
this
research
is
investigate
theoretically
spectral
properties,
compute
density
functional
theory
(DFT),
and
simulate
molecular
docking
containing
functionalized
2,2′-bipyridine
N,N′-donor
bidentate
ligands:
5,5′-DiMBpy
in
(1a),
4,4′-DiMBpy
(2a),
4,4′-DiMoxBp
(3a)
therapy
application.
Intriguingly,
complex
Re(2a)
achieved
greatest
MolDock
score
H-bond
energy
following
interactions
with
target
receptors
utilized,
followed
by
Re(1a)
Re(3),
respectively.
Thus
elucidating
studied
compounds
efficient
mitigation
breast
cancer.
Journal of Saudi Chemical Society,
Год журнала:
2023,
Номер
27(4), С. 101667 - 101667
Опубликована: Июнь 1, 2023
This
study
is
aimed
at
investigating
the
potential
of
transition
metals
(Cu,
Ag,
Au)
doped
gallium
nitride
nanotubes
(GaNNTs)
as
sensor
materials
for
enhanced
detection
hexabromodiphenyl
ether
(HBDE)
an
emerging
organic
pollutant
that
has
been
linked
to
several
health
problems,
including
developmental
and
neurological
disorders,
hormonal
imbalances,
cancer.
Using
density
functional
theory
(DFT)
method
B3LYP-D3(BJ)/def2SVP
level
theory,
pristine
metal
(Ag,
Au,
Cu)
(GaNNT)
nanotube
sense
detect
HBDE
was
evaluated.
The
interaction
on
surface
evaluated
two
sites,
bromine
(Br)
oxygen
(O)
sites
evaluate
best
conformation
adsorption.
results
showed
Br
site
preferred
adsorption
with
binding
energies
−43.926
kcal/mol,
kcal/mol
−31.376
[email
protected],
protected]
respectively.
mechanism
found
be
chemisorption
doping
GaNNT
enhance
conductivity
sensitivity
towards
adsorbent.
result
thermodynamic
assay
also
affirmed
spontaneous
favorable
nature
Overall,
various
analysis
considered
so
far,
points
functionalized
could
used
HBDE.
Polycyclic aromatic compounds,
Год журнала:
2023,
Номер
44(2), С. 1221 - 1237
Опубликована: Март 20, 2023
Breast
cancer
continues
to
be
the
biggest
cause
of
mortality
for
women
worldwide,
taking
lives
millions
each
year.
As
a
result,
scientists
are
now
exploring
possibility
metal-based
complexes
as
anticancer
therapies.
Notwithstanding,
polypyridyl
coordinated
Re(I)
have
demonstrated
tremendous
promise
cancer-fighting
medications.
Therefore,
intent
this
research
is
investigate
theoretically
spectral
properties,
compute
density
functional
theory
(DFT),
and
simulate
molecular
docking
containing
functionalized
2,2′-bipyridine
N,N′-donor
bidentate
ligands:
5,5′-DiMBpy
in
(1a),
4,4′-DiMBpy
(2a),
4,4′-DiMoxBp
(3a)
therapy
application.
Intriguingly,
complex
Re(2a)
achieved
greatest
MolDock
score
H-bond
energy
following
interactions
with
target
receptors
utilized,
followed
by
Re(1a)
Re(3),
respectively.
Thus
elucidating
studied
compounds
efficient
mitigation
breast
cancer.
