Journal of Computational Chemistry,
Год журнала:
2024,
Номер
45(12), С. 915 - 929
Опубликована: Янв. 3, 2024
Abstract
The
optoelectronic
and
charge
transport
properties
of
eight
linearly
fused
Napthadithiophene
(NDT)
molecules
with
different
electron‐withdrawing
(EWG)
electron‐donating
(EDG)
substituents
are
studied
using
the
density
functional
theory
(DFT)
methods.
effect
substitution
EWG
EDG
on
molecular
structure,
frontier
orbitals,
ionization
energy,
electron
affinity,
reorganization
crystal
packing,
carrier
mobility
studied.
structure
simulation
method
is
used
to
optimize
possible
packing
arrangements
for
molecules.
energy
distribution
orbitals
strongly
influenced
by
EDG,
thereby
changes
in
absorption
spectrum
properties.
unsubstituted
NDT
molecule
possesses
a
maximum
hole
2.8
cm
2
V
−1
s
,
which
due
strong
intermolecular
interactions.
Therefore,
can
be
as
p‐type
semiconducting
material.
Among
molecules,
CCH‐substituted
molecule,
NDT‐CCH,
higher
1.13
.
C
H
5
‐substituted
NDT‐C
5,
ambipolar
behavior
4.77
×
10
−2
1.70
electron,
respectively.
ACS Omega,
Год журнала:
2023,
Номер
8(11), С. 10006 - 10021
Опубликована: Март 7, 2023
Theoretical
studies
on
the
adsorption,
sensibility,
and
reactivity
of
a
boron
nitride
nanocage
decorated
with
Au,
Cu,
Ni,
Os,
Pt,
Zn
metals
as
biosensor
material
were
carried
out
for
adsorption
carboplatin
by
applying
density
functional
theory
computation
at
B3LYP-GD3BJ/def2svp
level
theory.
All
optimized
structures,
well
calculations
regards
studied
objective
including
electronic
properties,
geometry
optimization
parameters,
energy
studies,
natural
bond
orbital
analysis,
topology
sensor
mechanistic
thermodynamic
properties
(ΔG
ΔH),
investigated
herein.
As
result,
noticeable
change
in
gap
surfaces
when
interacting
accounted
surfaces'
reactivity,
stability,
conductivity,
work
function,
overall
ability,
implying
that
are
good
materials
sensing
carboplatin.
Furthermore,
negative
energies
obtained
suggest
surface
has
superior
ability
to
sense
chemisorption
was
seen.
Substantially,
geometric
short
length
after
thermodynamically
spontaneous
reactions,
acceptable
mechanism
results
demonstrate
have
strong
characteristics
Abstract
A
series
of
Tetrazole
derivatives
containing
pyrrole‐2,5‐dione
groups
(
5
a
–
e
)
were
synthesized
and
comprehensively
characterized
using
HRMS,
FT‐IR,
1
H−,
13
C‐NMR
spectroscopic
techniques.
These
compounds
evaluated
for
their
ability
to
inhibit
urease
activity
in
vitro
,
demonstrating
remarkable
inhibitory
potential
with
IC
50
values
ranging
from
4.325±1
18.28±1
μM,
surpassing
the
standard
thiourea
(IC
=17.386±1
μM).
Notably,
b
=4.325±1
μM),
=7.411±1
c
=9.313±1
=10.46±1
μM)
exhibited
notably
higher
compared
thiourea.
In
our
exploration
structure‐activity
relationship
(SAR),
we
investigated
impact
differently
substituted
aryl
rings
on
potential.
Our
results
highlight
crucial
role
substituent
positioning
ring,
independent
nature
substituents.
Additionally,
computational
studies
conducted
all
compounds,
supporting
experimental
findings.
Molecular
docking
simulations
revealed
strong
correlation
between
biological
evaluation
predictions,
affirming
promising
compounds.
Polycyclic aromatic compounds,
Год журнала:
2023,
Номер
unknown, С. 1 - 24
Опубликована: Май 22, 2023
In
this
study,
(z)-5-((3-(2,3-dihydroxyphenyl)
acryloyl)
oxy)-
1,3,4-trihydroxycyclohexa-2,4-diene-1-carboxylic
acid
(chlorogenic
acid)
was
isolated
and
characterized
using
UV-Visible,
1H
NMR
13C
NMR,
FT-IR,
along
with
detailed
investigation
density
functional
theory
(DFT),
in-silico
molecular
docking,
dynamics
(MD)
simulation.
Results
from
DFT
calculation
indicates
that
the
titled
compound
is
very
stable
energy
gap
of
3.7–7.8
for
variable
functionals,
similarly,
structural
parameters
show
close
agreement
X-ray
data
bond
lengths
angles.
The
FT-IR
spectrum
results
revealed
stretching
vibration
O–H
(3366
cm−1),
C=O
(1689
C–H
(1636,
1606,
1522,
1442
C–O
(1192
1122
cm−1).
drug-likeness
analyses
ADME
studies
showed
ability
good
oral
behavior
investigated
as
it
obeys
Lipinski,
Ghose,
Veber
Egan
rules.
Hepatotoxic
immunotoxic
activities
were
indicated
toxicity/toxicological
endpoints
studied
compound.
docking
a
binding
affinity
−8.30
9.5
kcal/mol
compound,
which
higher
than
standard
drug.
From
dynamic
simulation
results,
chlorogenic-2H14
(complex
B)
variations
in
RMSD
values
less
3Å,
indicating
protein
structure
underwent
minor
conformational
changes
throughout
Chlorogenic-protein
complexes
had
average
RGyr
3.704
−
4.907Å,
compaction
during
Therefore,
can
be
said
has
potential
to
effective
an
agent
cholera
management,
obtained
platform
further
in-vitro,
vivo
clinical
trials.
Scientific Reports,
Год журнала:
2023,
Номер
13(1)
Опубликована: Июнь 28, 2023
Owing
to
the
fact
that
use
of
2,2-dichlorovinyldimethylphosphate
(DDVP)
as
an
agrochemical
has
become
a
matter
concern
due
its
persistence
and
potential
harm
environment
human
health.
Detecting
addressing
DDVP
contamination
is
crucial
protect
health
mitigate
ecological
impacts.
Hence,
this
study
focuses
on
harnessing
properties
fullerene
(C60)
carbon
materials,
known
for
their
biological
activities
high
importance,
develop
efficient
sensor
DDVP.
Additionally,
sensor's
performance
enhanced
by
doping
it
with
gallium
(Ga)
indium
(In)
metals
investigate
sensing
trapping
capabilities
molecules.
The
detection
carefully
examined
using
first-principles
density
functional
theory
(DFT)
at
Def2svp/B3LYP-GD3(BJ)
level
theory,
specifically
analyzing
adsorption
chlorine
(Cl)
oxygen
(O)
sites.
energies
Cl
site
were
determined
-
57.894
kJ/mol,
78.107
99.901
kJ/mol
Cl_DDVP@C60,
Cl_DDVP@Ga@C60,
Cl_DDVP@In@C60
interactions,
respectively.
At
O
site,
found
be
54.400
114.060
114.056
O_DDVP@C60,
O_DDVP@Ga@C60,
O_DDVP@In@C60,
energy
analysis
highlights
chemisorption
strength
between
surfaces
molecule
sites
adsorption,
indicating
exhibits
higher
energy,
which
more
favorable
according
thermodynamics
analysis.
Thermodynamic
parameters
(∆H
∆G)
obtained
from
suggest
considerable
stability
indicate
spontaneous
reaction
in
order
O_DDVP@Ga@C60
>
O_DDVP@In@C60
O_DDVP@C60.
These
findings
demonstrate
metal-decorated
adsorbed
biomolecule
offer
sensitivity
detecting
organophosphate
Chemical Physics Impact,
Год журнала:
2022,
Номер
6, С. 100146 - 100146
Опубликована: Дек. 20, 2022
The
need
for
Novel
antimicrobial
drugs
aim
at
combating
the
essential
elements
of
bacterial
metabolism
including
cell
walls,
DNA
gyrase,
DNA-directed
RNA
polymerase,
protein
synthesis,
and
enzymes
is
very
imperative
considering
vast
resistant
microbes
bacteria
to
modern
drugs.
This
study
looks
evaluation
biological
activity
density
functional
theory
(DFT)
calculations
methyl
2,8-dichloro-1,2-dihydroquinoline-3-carboxylate
(CMDP
2)
in
order
ascertain
its
usefulness
antibacterial
therapy.
frontier
molecular
orbitals
(FMO),
Density
state
(DOS),
natural
bond
orbital
(NBO)
were
investigated
using
DFT
6-311++G(d,p)
basis
set
with
different
functionals
(ωB97XD,
TPSSTPSS
PBEPBE)
elucidation
structural
properties
title
molecule.
Notably,
experimental
theoretical
reported
wavelength
absorption
respective
group
are
good
agreement.
CMDP
2
shows
highest
interaction
ωB97XD
functional.
compounds'
lowest
binding
energies
ranged
from
-6
-7
Kcal/mol,
CMPD
(-7
Kcal/mol)
producing
best
pose
amino
acid
residues
2NCJ,
5BS3
6RKU
which
a
satisfactory
property
compared
2-chloroquinoline-3-carbaldehyde
(CMPD
1).
was
also
found
be
both
non-substrate
non-inhibitor
CYP3A4
CYP2D6
analysis,
suggesting
that
compound
could
metabolized
liver.
serve
as
starting
material
development
further
therapeutically
effective
Heliyon,
Год журнала:
2023,
Номер
9(7), С. e18067 - e18067
Опубликована: Июль 1, 2023
Inflammation,
a
characteristic
physiological
response
to
infections
and
tissue
damage,
commences
with
processes
involving
repair
pathogen
elimination,
contributing
the
restoration
of
homeostasis
at
affected
sites.
Hence,
this
study
presents
comprehensive
analysis
addressing
diverse
aspects
associated
phenomenon.
The
investigation
encompasses
synthesis,
spectral
characterizations
(FT-IR,
1H
NMR,
13C
NMR),
molecular
modeling
p-phenylenediamine-phenylhydrazine-formaldehyde
terpolymer
(PPHF),
potent
agent
in
promoting
inflammation.
To
explore
reactivity,
bonding
nature,
spectroscopy,
as
well
perform
docking
for
in-silico
biological
evaluation,
density
functional
theory
(DFT)
utilizing
def2svp/B3LYP-D3BJ
method
was
employed.
results
reveal
significant
activity
tested
compound
relation
anti-inflammatory
proteins,
specifically
6JD8,
5TKB,
4CYF.
Notably,
upon
interaction
between
PPHF
binding
affinity
-4.5
kcal/mol
observed.
Likewise,
5TKB
demonstrated
an
-7.8
kcal/mol.
Furthermore,
-8.1
observed
Importantly,
these
values
closely
correspond
those
obtained
from
proteins
standard
drug
ibuprofen
(IBF),
which
exhibited
affinities
-5.9
kcal/mol,
-7.0
-6.1
respectively.
Thus,
provide
compelling
evidence
affirming
tremendous
potential
(PPHF)
highly
promising
agent,
owing
presence
nitrogen-a
heteroatom
within
compound.