Materials,
Journal Year:
2023,
Volume and Issue:
16(18), P. 6159 - 6159
Published: Sept. 11, 2023
The
corrosion
of
materials
remains
a
critical
challenge
with
significant
economic
and
infrastructural
impacts.
A
comprehensive
understanding
adsorption
characteristics
phytochemicals
can
facilitate
the
effective
design
high-performing
environmentally
friendly
inhibitors.
This
study
conducted
computational
exploration
hydroxytyrosol
(HTR)
tyrosol
(TRS)
(potent
phenolic
compounds
found
in
olive
leaf
extracts),
focusing
on
their
reactivity
iron
surfaces.
Utilizing
self-consistent-charge
density-functional
tight-binding
(SCC-DFTB)
simulations,
molecular
dynamics
(MD)
quantum
chemical
calculations
(QCCs),
we
investigated
molecules'
structural
electronic
attributes
interactions
SCC-DFTB
results
highlighted
that
HTR
TRS
coordinated
atoms
when
adsorbed
individually,
but
only
maintained
bonding
alongside
TRS.
At
individual
adsorption,
had
interaction
energies
-1.874
-1.598
eV,
which
became
more
negative
put
together
(-1.976
eV).
MD
simulations
revealed
parallel
under
aqueous
vacuum
conditions,
demonstrating
higher
energy.
analysis
parameters,
including
global
local
descriptors,
offered
crucial
insights
into
reactivity,
stability,
interaction-prone
atomic
sites.
QCCs
fraction
transferred
electron
∆N
aligned
results,
while
other
parameters
purely
isolated
molecules
failed
to
predict
same.
These
findings
pave
way
for
potential
advancements
anticorrosion
strategies
leveraging
compounds.
Accounts of Chemical Research,
Journal Year:
2023,
Volume and Issue:
56(13), P. 1884 - 1895
Published: June 23, 2023
ConspectusThe
topology
of
molecular
electrostatic
potential
(MESP),
V(r),
derived
from
a
reliable
quantum
chemical
method
has
been
used
as
powerful
tool
for
the
study
intermolecular
noncovalent
interactions.
The
MESP
mapping
is
achieved
by
computing
both
∇V(r)
data
and
elements
Hessian
matrix
at
=
0,
critical
point.
minimum
(Vmin)
well
reaction
center,
specific
to
an
atom
(Vn),
have
employed
electronic
parameters
interpret
variations
in
reactivity
(activation/deactivation)
systems
with
respect
influence
substituents,
ligands,
π-conjugation,
aromaticity,
trans
influence,
hybridization
effects,
steric
cooperativity,
interactions,
etc.
In
this
Account,
several
studies
involving
analysis,
which
yielded
interpretations
various
interactions
also
provided
new
insights
area
bonding,
are
highlighted.
existence
lone
pairs
molecules
distinctly
reflected
features
minima
(Vmin).
Vmin
able
probe
molecules,
it
parameter
assess
their
σ-donating
power.
Furthermore,
analysis
can
be
forecast
structure
energetics
pair
π-complexes.
approach
rationalize
led
design
cyclic
imines
CO2
capture.
complexes
revealed
hitherto
unknown
phenomenon
bonding
theory─formation
covalent
bond
due
bond.
MESP-guided
successful
strategy
development
capture
systems.
nucleus,
Vn,
measures
extent
electron
donor-acceptor
(eDA)
complexes.
Noncovalent
formation
leads
more
negative
acceptor
nucleus
(VnA)
less
donor
(VnD).
strong
linear
relationship
observed
between
ΔΔVn
ΔVnD
-
ΔVnA
energy
suggested
that
provide
clear
evidence
formation.
established
cooperativity
rule
understanding
interactive
behavior
dimer
D...A
third
molecule.
According
this,
reorganization
eDA
interaction
enhances
richness
"A",
acceptor,
deficiency
"D",
donor.
Resultantly,
D
accepting
toward
trimer
formation,
while
A
donating.
offers
promising
strategies
tune
electron-donating
strength
hydrogen-,
dihydrogen-,
halogen-,
tetrel-,
pnicogen-,
chalcogen-,
aerogen-bonded
thereby
predict
molecules.
To
sum
up,
become
one
most
effective
modern
techniques
understanding,
interpreting,
predicting
RSC Advances,
Journal Year:
2023,
Volume and Issue:
13(20), P. 13624 - 13641
Published: Jan. 1, 2023
A
magnesium-decorated
graphene
quantum
dot
(C24H12-Mg)
surface
has
been
examined
theoretically
using
density
functional
theory
(DFT)
computations
at
the
ωB97XD/6-311++G(2p,2d)
level
of
to
determine
its
sensing
capability
toward
XH3
gases,
where
X
=
As,
N
and
P,
in
four
different
phases:
gas,
benzene
solvent,
ethanol
solvent
water.
This
research
was
carried
out
phases
order
predict
best
possible
phase
for
adsorption
toxic
gases.
Analysis
electronic
properties
shows
that
energy
gap
follows
NH3@C24H12-Mg
<
PH3@C24H12-Mg
AsH3@C24H12-Mg.
The
results
obtained
from
studies
show
all
calculated
energies
are
negative,
indicating
nature
is
chemisorption.
can
be
arranged
an
increasing
trend
performance
noted
gas
compared
other
studied
counterparts.
interaction
between
adsorbed
gases
surfaces
a
non-covalent
nature,
as
confirmed
by
atoms-in-molecules
(QTAIM)
interactions
(NCI)
analysis.
overall
suggest
we
infer
C24H12-Mg
more
efficient
AsH3
than
PH3
NH3.
Phytomedicine Plus,
Journal Year:
2023,
Volume and Issue:
3(2), P. 100419 - 100419
Published: Jan. 31, 2023
Non-small
cell
lung
cancer
(NSCLC)
is
a
major
pathological
type
of
and
accounts
for
more
than
80%
all
cases.
In
healthcare
management,
it
challenging
to
understand
the
mechanism
NSCLC
due
diverse
spectra
limited
number
reported
data.
Selaginella
tamariscina
an
evergreen
perennial
plant,
hermaphrodite,
used
treat
numerous
diseases,
including
NSCLC.
vitro
research
revealed
therapeutic
importance
S.
in
contrast
NSCLC,
but
molecular
still
unclear.
present
study,
network
pharmacology
technique
was
employed
uncover
active
ingredients,
their
potential
targets,
signaling
pathways
treatment
Putative
ingredients
significant
genes
were
retrieved
from
public
database
after
screening.
The
overlapped
targets
among
related
compounds
predicted
using
Venn
plot.
Following
that,
compound-target-disease
constructed
Cytoscape
decipher
KEGG
pathway
GO
enrichment
analysis
performed
investigate
mechanisms
treatments.
Lastly,
docking
dynamic
simulation
validate
interaction
that
exists
between
target
proteins.
findings
current
explored
compound–target–pathway
figured
out
Hinokiflavone,
Heveaflavone,
Neocryptomerin,
Isocryptomerin,
Apigenin,
Sotetsuflavone,
Cryptomerin
B
decisively
contributed
development
by
affecting
AKT1,
EGFR,
VEGFA,
GCK3B
genes.
Later,
conducted
successful
activity
against
targets.
concluded
multi-target
will
help
improving
body's
sensitivity
regulating
expression
GCK3B,
which
may
act
as
Integrated
exerted
promising
preventive
effect
on
acting
diabetes-associated
pathways.
propose
GSK3B
are
viable
reduce
incidence
thereby
exerting
effects
This
approach
introduces
groundwork
further
protective
applications
drug
discovery.
Chemical Physics Impact,
Journal Year:
2023,
Volume and Issue:
7, P. 100275 - 100275
Published: July 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.
