Vietnam Journal of Chemistry,
Год журнала:
2023,
Номер
61(4), С. 470 - 483
Опубликована: Июль 21, 2023
Abstract
Efficient
determination
of
proteinogenic
amino
acid
is
great
relevance,
and
evaluating
the
intrinsic
interaction
this
interest
with
nanotubes
play
a
crucial
role
in
adsorption
sensing
mechanism,
determining
measurement
index.
As
such,
study
apparently
sought
to
examine
(proline)
on
bare
surfaces
carbon
boron
nitride,
nitride
doped
aluminum
element
nanotubes.
In
accordant
geometric
optimization,
different
dispersion
models:
PBE0,
ωB97XD,
M06‐2X,
B3LYP‐D3(GD3BJ)
were
used;
note
that
latter
used
only
wave
function
analysis
studies.
Studies
show
strongest
belongs
(BNAl
dop
NT),
similar
more
negative
energy
‐0.719,
‐1.393,
‐1.001,
‐1.098eV
respectively
for
various
benchmarked
functionals
utilized
study.
Then
highest
strength
was
obtained
nanotube
(BNNT),
at
end
(i.e.
BNAl
NT
>
BNNT
BC
2
NNT).
tandem
energetic
carried
out
suggests
might
be
potent
preferred
candidate
(proline
molecule)among
other
studied
nanotubes,
respect
their
respective
values
Chemical Physics Impact,
Год журнала:
2023,
Номер
7, С. 100275 - 100275
Опубликована: Июль 27, 2023
With
increasing
incidences
of
antifungal
resistance,
biofilm
formation,
and
its
predilection
for
vulnerable
populations,
Candida
albicans
have
been
reported
to
cause
a
wide
range
infections,
from
superficial
skin
irritations
life-threatening
systemic
diseases.
Therefore,
understanding
addressing
the
infections
associated
with
has
become
an
urgent
imperative
in
realm
global
healthcare.
As
result,
this
study
employed
DFT
calculations
at
DFT/ωB97XD/6–311++G
(2d,
2p)
level
optimize
geometric
properties
two
compounds:
(Z)-N'-(4-(4-bromophenyl)-3-(4-fluorophenyl)thiazol-2(3H)-ylidene)-2-(thiophen-2-yl)thiazole-5-carbohydrazide
(4-FBC)
(Z)-N'-(4-(4-bromophenyl)-3-(2-fluorophenyl)thiazol-2(3H)-ylidene)-2-(thiophen-2-yl)thiazole-5-carbohydrazide(2-FBC).
Significantly,
employing
spectral
analysis
techniques
such
as
FT-IR
NMR,
compounds
were
characterized
identified.
Additionally,
(4-FBC
2-FBC)
exhibited
comparable
reactivity
stability,
more
promising
potential
water
than
gas
phase.
The
Molecular
Electrostatic
Potential
(MESP)
density
States
(DOS)
shed
light
on
electrical
characteristics
intermolecular
interactions
occurring
during
chemical
processes.
Furthermore,
natural
bond
orbital
(NBO)
provided
insights
into
second-order
perturbation
energies
presence
intense
interactions,
evident
order
their
concentrated
interaction
thus:
4-FBC_gas
(668.34
kcal/mol)
>
4-FBC
_water
(563.98
2-FBC
_gas
(978.64
Kcal/mol)
2-FBC_water
(696.46
Kcal/mol).
pharmacokinetics
indicated
favorable
intestinal
absorption,
low
distribution,
cytotoxicity
profiles,
although
required
further
optimization
due
slower
clearance,
enzyme
immunotoxicity
concerns.
In
addition,
molecular
docking
revealed
robust
binding
affinities
significant
conventional
hydrogen
bonds.
optimal
positions
(best
pose)
complexes
determined
-8.7,
-8.4,
-8.3
kcal/mol,
-8.6,
-8.5,
respectively,
when
interacting
4YDE,
3DRA,
1EAG.
These
findings
provide
strong
evidence
supporting
pharmacological
suitability
effective
choices
inhibiting
treating
albicans.
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(5), С. 2904 - 2923
Опубликована: Июнь 27, 2023
The
study
aimed
to
investigate
novel
pyrrolidine-pentanamide
derivatives
of
sulfonamides
as
potential
anti-malaria
agents
through
a
comprehensive
approach
involving
experimental,
theoretical,
and
in
silico
evaluations.
compounds
were
synthesized
using
standard
methods
characterized
NMR,
FT-IR,
HRMS
techniques.
molecular
properties
the
investigated
density
functional
theory
(DFT)
at
B3LYP-D3
meta-functional/GenECP
theoretical
level.
calculated
vibrational
frequencies
showed
good
agreement
with
experimental
results,
validating
accuracy
capturing
behavior
different
groups.
Molecular
docking
simulations
performed
assess
binding
affinity
amino
acid
residues
sites
two
target
proteins:
farnesyl
pyrophosphate
synthase
(PDB
ID:
1RQJ)
Plasmodium
falciparum
80S
ribosome
3J7A).
Substantially,
results
demonstrated
that
three
compounds,
namely
3-Methyl-2-(4-methylphenylsulfonamido)-N-(2-oxo-2-(pyrrolidin-1-yl)ethyl)pentanamide
(MMOPEP),
3-Methyl-N-(2-oxo-2-(pyrrolidin-1-yl)ethyl)-2-(phenylsulfonamido)pentanamide
(MOPEPP),
3-Methyl-2-(4-nitrophenylsulfonamido)-N-(2-oxo-2-(pyrrolidin-1-yl)ethyl)pentanamide
(MNOPEP),
exhibited
tight
proteins.
These
favorable
scores
compared
drugs,
indicating
their
agents.
Additionally,
high
electrophilicity
index
recorded
for
further
supports
suitability
collectively
suggest
have
promising
interactions
proteins,
effectiveness
against
malaria.
This
provides
valuable
insights
into
affinities
contributing
development
new
therapies.
