Computational investigation of m-acetamide and 3MPAEA: Characterization, toxicity, and molecular docking and dynamic analyses
Drug and Chemical Toxicology,
Год журнала:
2025,
Номер
unknown, С. 1 - 16
Опубликована: Апрель 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
Язык: Английский
Tetrel Cyclic Polyene Dianions as Precursors for the Pyramidal Clusters and Multi‐Decker Sandwiches
Chemistry - An Asian Journal,
Год журнала:
2025,
Номер
unknown
Опубликована: Май 16, 2025
Abstract
In
this
review,
the
current
state
of
affairs
in
application
tetrel
cyclic
polyene
dianions,
such
as
cyclobutadiene
dianion
and
cyclopentadiene
dianion,
preparation
pyramidal
clusters
(pyramidanes)
multi‐decker
sandwiches
is
overviewed.
The
synthesis
both
main
group
element
transition
metal
derivatives
latter
complexes
presented,
along
with
a
discussion
their
peculiar
structural
bonding
features.
preference
for
either
pyramidanes
or
sandwiches,
depending
on
nature
central
atom
(main
vs.
metal),
also
discussed.
Язык: Английский