Diffusion and defect data, solid state data. Part B, Solid state phenomena/Solid state phenomena,
Год журнала:
2023,
Номер
354, С. 3 - 14
Опубликована: Дек. 20, 2023
Direct
diamond
deposition
on
a
steel
surface
has
been
considered
very
difficult.
Recently,
we
found
that
high-quality
films
can
be
deposited
the
of
stainless-steel
X5CrNi
18-10
by
drilling
multiple
regularly
arranged
pits
without
interlayers
or
seeding.
The
following
two
hypotheses
(A)
and
(B)
as
reason
why
film
deposited:
unoxidized
Cr
Ni
exposed
to
prevent
carbon
diffusion
into
interior
stainless-steel,
resulting
core
generation,
Surface
geometry
with
regular
roughness
contributes
stress
relaxation
delamination
prevention.
In
present
study,
those
have
examined
quantum
chemistry
calculation
experimental.
For
calculation,
energy
barrier
kinetic
for
atom
intrudes
model
cluster
calculated
an
ab-initio
computational
software
package,
Gaussian.
result
supported
hypothesis
(A).
experiment,
substrates
different
characteristics
are
prepared
using
various
mechanical
machining
methods
used
in
direct
process
in-liquid
plasma
CVD.
experimental
both
(B).
Polycyclic aromatic compounds,
Год журнала:
2023,
Номер
44(7), С. 4759 - 4783
Опубликована: Сен. 20, 2023
AbstractThis
intriguing
study
aimed
to
explore
the
reactivity
and
structural
investigation
of
(3R,3′R)-2,2′,3,3′-tetrahydroneoprzewaquinone
A
(THNPQ
A)
as
a
potential
anti-inflammatory
agent.
Substantially,
electronic
properties
were
investigated
using
LanL2DZ,
6-311++G
(d,p),
STO-3G
basis
sets,
with
electronegativity
values
7.9816,
6.3038,
5.0166
eV,
respectively.
The
natural
bond
orbital
(NBO)
analysis
calculations
optimization
energies
revealed
that
LanL2DZ
had
highest
stabilization
energy
(526.65
kcal/mol)
for
interaction
between
πC8-C9
πC3-C4.
Regarding
nonlinear
optical
(NLO)
properties,
(d,p)
exhibited
averaged
polarizability
first-order
hyperpolarizability
values,
while
anisotropies
Δtotal
followed
order
(65.2054
a.u.)
>
(42.8782
(29.9349
a.u.).
Analysis
density
states
(DOS)
contribution
showed
peaks
at
both
occupied
molecular
(HOMO)
(–0.5
lowest
unoccupied
(LUMO)
(0.00
condensed
dual
descriptors
indicated
minimal
variations
in
fA–
fA+
an
increase
ΔfA,
fA–,
following
(d,p).
sites
nucleophilic
attack
identified
O11,
O12,
O36,
O37,
which
set.
Empirical
evidence
from
vitro
inhibition
assays
unequivocally
validates
potent
activity
THNPQ
A.
Particularly
noteworthy
is
its
exceptional
binding
affinity,
surpassing
diclofenac.
By
establishing
conventional
hydrogen
bonds
glycine
COX-I
histidine
COX-II,
exhibits
remarkable
effective
agent
combating
inflammation.
These
findings
boldly
emphasize
promising
therapeutic
prospects
field
treatment,
positioning
it
compelling
candidate
further
development.Keywords:
Anti-inflammatoryDFTmolecular
dockingin
silicoCOX
AcknowledgmentsWe
acknowledge
Centre
High
Performance
Computing
South
Africa
providing
computational
resources
used
this
work.Author
contributionsE.U.
Ejiofor,
E.C.
Agwamba:
conceptualization,
design,
supervision,
editing;
I.
Benjamin:
analysis,
writing,
manuscript
final
draft;
E.F.
Ahukwe
R.U.
Ukpanukpong:
review;
K.T.
Maxwell
I.U.
Bassey:
H.
Louis:
results
editing,
draft.
A-L.E.
Manicum:
methodology,
resources.Disclosure
statementThere
are
no
financial
conflicts
be
declared
by
authors.
Journal of Taibah University Medical Sciences,
Год журнала:
2023,
Номер
19(1), С. 175 - 183
Опубликована: Ноя. 4, 2023
The
goal
of
this
study
was
to
design
and
enable
development
anticancer
sulfonamides
by
coupling
amines
dansyl
chloride
with
strategically
selected
substituents.
synthesized
structures
were
characterized
NMR
mass
spectrometry.
In
addition,
molecular
docking
analysis
used
determine
the
binding
ability
toward
1AZM,
a
possible
drug
target,
as
compared
that
well-known
acetazolamide.
Sulfonamides
under
highly
favorable
conditions.
designed
incorporated
positioned
substituents
impart
diverse
biological
properties.
validated
spectra.
Molecular
performed
evaluate
affinities
potential
target
1AZM.
synthesis
through
successfully
achieved.
validation
spectra
confirmed
their
chemical
identities.
revealed
displayed
ranging
from
-6.8
-8.2
kcal/mol
Importantly,
all
derivatives
exhibited
superior
acetazolamide
(-5.25
kcal/mol).
enabled
efficient,
straightforward
sulfonamide
synthesis.
strategic
specific
endows
properties,
including
anti-cancer
activity.
elucidation
compounds
structures.
demonstrated
Notably,
higher
affinities,
kcal/mol,
than
recommended
kcal/mol),
thus
suggesting
effective
analogues
for
further
in
cancer
therapy.
