International Journal of Polymeric Materials,
Год журнала:
2024,
Номер
73(18), С. 1593 - 1604
Опубликована: Фев. 4, 2024
In
this
study,
a
novel
terpolymer
was
successfully
obtained
via
the
polycondensation
polymerization
of
p-phenylenediamine
and
2-aminothiazole
with
formaldehyde,
employing
dimethylformamide
as
catalyst.
The
molar
ratio
1:1:2
for
reacting
monomers
yielded
newly
devised
p-phenylenediamine-2-aminothiazole-formaldehyde
(P2ATF)
terpolymer.
Subsequently,
utilized
ligand
to
form
copper
complex
by
combining
it
Cu2+
ions.
To
check
structure
both
its
complex,
comprehensive
array
techniques
like
Fourier-transform
infrared
spectroscopy,
ultraviolet-visible
nuclear
magnetic
resonance,
elemental
analysis
were
employed.
Gel
permeation
chromatography
employed
determine
average
molecular
weight.
surface
characteristics
metal
investigated
using
scanning
electron
microscopy,
providing
insights
into
their
morphology.
Furthermore,
thermal
properties
examined
thermogravimetric
analysis,
allowing
an
assessment
breakdown
behavior.
They
also
subjected
biological
evaluations
against
diverse
range
microorganisms,
encompassing
Escherichia
coli,
Staphylococcus
aureus,
Candida
albicans,
Aspergillus
niger.
findings
from
these
assessments
provide
valuable
potential
activities
enhancing
our
understanding
applications.
Chemical Physics Impact,
Год журнала:
2023,
Номер
7, С. 100346 - 100346
Опубликована: Окт. 17, 2023
Cissampeline,
a
highly
promising
natural
substance
derived
from
medicinal
plants
of
the
Cissampelos
genus,
has
recently
garnered
significant
interest
due
to
its
potent
antiviral
properties
against
broad
spectrum
viral
infections.
In
this
comprehensive
study,
we
employed
gd3bj-B3LYP/def2svp
level
theory
investigate
impact
polar
solvation
on
molecular
structure,
dynamical
stability,
spectroscopy,
nature
bonding,
and
inhibitory
potential
Cissampeline.
Our
results
demonstrated
excellent
agreement
between
theoretically
characterized
structure
experimentally
determined
one.
Interestingly,
observed
that
in
absence
solvent
environment,
gas
phase
exhibited
shorter
bond
angles
compared
when
different
solvents
were
utilized,
indicating
reduced
interactions.
Regarding
dynamics,
found
total
energy
optimized
solvents,
followed
order
DMSO
>
MeOH
Water
Gas,
with
corresponding
final
energies
1736.599
867.932
837.760
413.989
kcal/mol,
respectively.
Furthermore,
NBO
analysis
revealed
strength
electron
delocalization,
perturbation
being
H2O
Gas
phase,
measured
at
626.07
241.40
238.65
72.93
Particularly
noteworthy
was
σ-σ*
transition
displaying
highest
kcal/mol.
FMO
provided
insights
into
levels
studied
species,
values
4.5432
eV
for
4.5250
MeOH,
4.5247
H2O,
4.5242
DMSO,
interaction
Cissampeline
amino
acid
residues,
ligand
binding
affinity
3MX2
-7.7
by
CMPL
+
3T5N
-7.3
3MX5
-6.0
comparison,
standard
drug
RIBAV
only
displayed
successful
3MX2,
showing
least
-5.8
This
study
showed
highlights
remarkable
as
an
effective
agent
sheds
light
importance
considering
effects
investigations.
Turkish computational and theoretical chemistry/Turkish computational and theoretical chemistry :,
Год журнала:
2024,
Номер
8(2), С. 80 - 100
Опубликована: Май 21, 2024
The
study
thoroughly
examines
the
possible
applications
of
5
Hydroxy
–
2
(hydroxymethyl)
4
H
pyran
one.
Through
Quantum
chemical
analysis,
research
rigorously
evaluates
compound's
properties,
including
its
optoelectronics,
geometrical
structure,
and
intermolecular
interactions.
structure
parameters
were
optimized
using
a
6–311++G(d,p)
basis
set
in
DFT/B3LYP
method,
resulting
factors
then
scaled
to
calculate
probable
vibrational
wavenumbers.
Mulliken
charges
MEP
map
used
locate
electrophilic,
nucleophilic
regions,
reactivity
was
described
FMOs
Fukui
function
assessments.
multiwfn
employed
investigate
topological
analysis
(surface
distance
projection
Hirshfeld
maps).
UV-visible
spectrum
estimate
absorption
maximum
wavelengths,
which
correlated
with
TD-DFT,
DOS,
band
investigations.
also
calculated
parameters,
Total
Energies,
ZPE,
Entropy,
Dipole
moment,
Heat
Capacity
for
monomeric
dimeric
units.
Pharmacokinetics
determine
biological
characteristics
compound.
MM-GBSA
simulation
performed,
results
suggest
that
this
compound
has
potential
be
an
enhancing
anti-oxidant
protection
agent
due
high
binding
affinity
These
findings
are
crucial
developing
therapeutic
agents
pharmacological
effects
toxicities.
Heliyon,
Год журнала:
2023,
Номер
9(10), С. e20459 - e20459
Опубликована: Сен. 27, 2023
In
an
innovative
approach
to
push
the
boundaries
of
antimicrobial
and
antioxidant
strategies,
we
present
synthesis
characterization
a
novel
terpolymer
derived
from
N-Phenyl-p-phenylenediamine
2-aminopyrimidine
with
formaldehyde
in
presence
dimethylformamide
as
reaction
medium
through
polycondensation
technique.
Leveraging
this
ligand,
introduce
intriguing
terpolymer-metal
complex,
created
Ni
(II)
metal
ion.
our
pursuit
validate
structure
properties
these
substances,
performed
meticulous
characterizations
using
important
spectral
studies
such
FTIR,
electronic,
1H
NMR
spectroscopy.
This
provided
us
unique
fingerprint
for
(N-Phenyl-p-phenylenediamine-2-aminopyrimidine-formaldehyde)
terpolymeric
ligand
(PAF)
its
complex.
addition,
molecular
weights
PAF
were
established
gel
permeation
chromatography.
Upon
investigation,
PAF-Ni
complex
exhibited
impressive
activity,
tested
by
disc-diffusion
Both
demonstrated
potency
against
range
harmful
bacterial
fungal
strains,
including
Staphylococcus
aureus,
Escherichia
coli,
Candida
albicans,
Aspergillus
niger.
extension
their
biological
applications,
evaluated
free
radical
scavenging
activity
DPPH
assay.
The
showcased
enhanced
73.94%
(IC50
=
17.58)
compared
63.06%
27.61)
at
100
μg/ml
indicating
potential
role
oxidative
stress
management.
