Computational and experimental study of terpolymers: spectroscopic, thermal, thermochemical, molecular property, and in silico toxicity analysis
Drug and Chemical Toxicology,
Journal Year:
2025,
Volume and Issue:
unknown, P. 1 - 17
Published: Feb. 28, 2025
In
this
study,
a
comprehensive
analysis
of
the
CMA2OEM-co-DVB-co-AMPS
(2-(bis(cyanomethyl)amino)-2-oxoethyl
methacrylate-co-divinylbenzene-co-2-acrylamido-2-methyl-1-propanesulfonic
acid)
and
CMA2OEM-co-DVB-co-VIM
methacrylate-co-divinylbenzene-co-vinylimidazole)
terpolymers
was
conducted.
The
structural
chemical
properties
were
examined
using
Fourier
transform
infrared
(FT-IR)
spectroscopy,
frontier
molecular
orbital
analysis,
electrostatic
potential
(MEP)
maps,
1H,
13C
NMR
thermochemistry
surface
maps
(TCSM),
toxicity
assessments,
physical
properties,
electron
localization
function
(ELF),
total
(ESP)
analyses.
silico
analyses,
quantitative
structure–activity
relationship
(QSAR)
model
used
for
Toxicity
Estimation
Software
Tool
(TEST)
ProTox
3.0,
web-based
virtual
laboratory,
oral
prediction.
estimates
TEST
showed
that
both
exhibited
low
profiles.
Oral
prediction
emphasizes
may
pose
greater
risk
compared
to
CMA2OEM-co-DVB-co-AMPS.
addition,
experimental
thermal
characterization
these
also
performed.
These
analyses
have
provided
significant
insights
into
applications
functional
terpolymers.
Language: Английский
Comprehensive Analysis of Density of States (DOS), UV-Visible, NMR Spectroscopy, and Molecular Electrostatic Potential (MEP) of RU-486 and its Derivatives (Ph, KOH, NO₂, OH) in Relation to Their Effects on Breast Cancer
Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi,
Journal Year:
2025,
Volume and Issue:
30(1), P. 46 - 60
Published: April 28, 2025
In
this
study,
a
comprehensive
analysis
was
conducted
on
RU-486
(Mifepristone)
and
its
derivatives
(Ph,
KOH,
NO₂,
OH),
focusing
their
potential
effectiveness
against
breast
cancer.
The
included
Density
of
States
(DOS)
optimization,
UV-Visible
spectroscopy,
Nuclear
Magnetic
Resonance
(NMR)
Molecular
Electrostatic
Potential
(MEP)
mapping.
electronic
structures
stabilities
these
molecules
were
examined
through
DOS,
revealing
how
different
functional
groups
influence
properties.
spectroscopy
identified
shifts
in
absorption
maxima,
which
correspond
to
changes
transitions
due
functionalization.
NMR
provided
insights
into
the
chemical
environments
specific
nuclei,
offering
detailed
information
molecular
geometry
distribution.
MEP
mapped
electrostatic
across
surfaces,
pinpointing
regions
electrophilic
nucleophilic
reactivity.
Collectively,
analyses
have
enhanced
understanding
properties,
reactivity,
pharmaceutical
applications
cancer
treatment.
Language: Английский
Computational investigation of m-acetamide and 3MPAEA: Characterization, toxicity, and molecular docking and dynamic analyses
Drug and Chemical Toxicology,
Journal Year:
2025,
Volume and Issue:
unknown, P. 1 - 16
Published: April 28, 2025
In
this
study,
2-(3-methoxyphenylamino)-2-oxoethyl
acrylate
(3MPAEA)
molecule
was
synthesized
in
two
steps.
the
first
step,
2-chloro-N-(3-methoxyphenyl)acetamide
(m-acetamide)
obtained.
Density
functional
theory
(DFT)
calculations
were
performed
to
obtain
information
about
electronic
and
structural
properties
of
molecules.
The
Raman
Spectrum
UV-Visible
analysis
calculated
using
Gaussian
package
program.
Additionally,
Natural
Bond
Orbital
(NBO)
Analysis,
Electron
Localization
Function
(ELF),
Electrostatic
Potential
Map
(ESP),
Average
Local
Ionization
Energy
(ALIE),
toxicological
molecules
examined.
Simultaneously,
molecular
docking
dynamic
analyses
conducted
investigate
interaction
m-acetamide
3MPAEA
with
proteins
involved
nuclear
receptor
signaling
pathways,
stress
response
initiating
events,
metabolism,
as
identified
protox
analysis.
findings
aligned
results.
results
obtained
provide
new
insights
into
these
Language: Английский