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,
Год журнала:
2025,
Номер
30(1), С. 46 - 60
Опубликована: Апрель 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.
Язык: Английский
Computational investigation of the cycloaddition reaction mechanism of 2,4,6-trimethyl-3,5-dichlorobenzonitrile N-oxide with arylacetylenes: insights from density functional theory and molecular docking
Reaction Kinetics Mechanisms and Catalysis,
Год журнала:
2025,
Номер
unknown
Опубликована: Май 16, 2025
Язык: Английский