A highly selective Schiff base chemosensor for rapid colorimetric detection of Fe2+ and fluorometric detection of Al3+ ions: Synthesis, characterization, real water sample analysis and DFT studies
Journal of Molecular Structure,
Год журнала:
2025,
Номер
unknown, С. 142378 - 142378
Опубликована: Апрель 1, 2025
Язык: Английский
Modeling Carbon Basicity
Molecular Informatics,
Год журнала:
2025,
Номер
44(3)
Опубликована: Март 1, 2025
This
work
presents
a
predictive
model
of
aqueous
ionization
constants
(pKa)
protonatable
carbons
in
certain
aromatic
rings.
The
phenomenon
carbon
atoms
sometimes
acting
as
stable
and
reversible
base
accepting
proton
water
solution
is
surprisingly
little
recognized
medicinal
chemistry,
although
known
to
general
chemists
for
the
past
60+years.
We
present
development
results
two
models:
1)
identifying
most
basic
ring,
2)
calculating
resulting
microscopic
pKa
value.
Both
models
were
incorporated
into
our
global
(i.
e.,
taking
all
ionizable
groups
account)
S+pKa
model.[1-2].
Язык: Английский
Lead Optimization of Positive Allosteric KV7.2/3 Channel Modulators toward Improved Balance of Lipophilicity and Aqueous Solubility
Journal of Medicinal Chemistry,
Год журнала:
2025,
Номер
unknown
Опубликована: Апрель 8, 2025
The
voltage-gated
potassium
channel
KV7.2/3
is
gaining
attention
for
its
association
with
several
medical
indications.
While
recently
reported,
potent
compounds
aimed
to
fill
the
therapeutic
gap
left
by
market-withdrawn
activators,
key
physicochemical
parameters
did
not
meet
requirements
of
potential
drug
candidates.
Targeting
membrane-located
requires
subtly
balancing
lipophilicity,
activity,
and
aqueous
solubility.
This
publication
describes
lead
optimization
a
highly
active
compound
toward
optimized
parameters.
Out
42
newly
synthesized
compounds,
30
showed
activity
on
channels,
15
had
also
an
increased
solubility
compared
hit
compound.
integration
three-dimensional
bulky
structure
probable
onset
chameleonic
behavior,
led
20-fold
increase
(S
=
21.7
vs
1.1
μM)
only
slightly
reduced
potency
(pEC50
7.42
7.96)
lead.
Additionally,
target
engagement
was
theoretically
enhanced
reduction
membrane
retention.
Язык: 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,
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
Exploring the Anti-Diabetic Potential of Bis-Schiff Base Derivatives of Benzimidazole: In-Vitro α-amylase, α-glucosidase Inhibition, Molecular Docking, ADMET and DFT Studies
Computational Biology and Chemistry,
Год журнала:
2025,
Номер
118, С. 108497 - 108497
Опубликована: Апрель 30, 2025
Язык: Английский
Novel imidazoles from guanylhydrazone: Synthesis, computational, and molecular docking studies as α-amylase inhibitors for type 2 diabetes management
Results in Chemistry,
Год журнала:
2025,
Номер
unknown, С. 102313 - 102313
Опубликована: Май 1, 2025
Язык: Английский
Physicochemical Characterization of Kynurenine Pathway Metabolites
Antioxidants,
Год журнала:
2025,
Номер
14(5), С. 589 - 589
Опубликована: Май 14, 2025
The
kynurenine
pathway
is
a
significant
metabolic
route
involved
in
the
catabolism
of
tryptophan,
producing
various
bioactive
metabolites
with
crucial
roles
as
antioxidants
immune
regulation
and
neurobiology.
This
study
investigates
acid-base
properties
picolinic
acid,
kynurenic
kynurenine,
3-hydroxykynurenine,
utilizing
computational
simulations
experimental
techniques,
including
potentiometric
nuclear
magnetic
resonance
titrations.
results
reveal
distinct
pKa
values,
acid
exhibiting
single
dissociation
step
around
2.4,
while
displays
three
steps
governed
by
interactions
between
its
functional
groups.
Additionally,
3-hydroxykynurenine
shows
overlapping
dissociations
two
separate
pH
regions,
suggesting
nuanced
behavior
influenced
molecular
structure.
analysis
intramolecular
hydrogen
bonding
protonation
microspecies
across
varying
highlights
relevance
charge
state
transfer
potential
these
context
their
radical
scavenging
ability.
At
physiological
pH,
most
entities
exist
zwitterionic
form,
stabilizing
aromatic
amino
group,
which
may
significantly
influence
proteins
reactive
oxygen
species.
provides
critical
insights
into
equilibria
metabolites.
Язык: Английский
Enantioselective Transfer Hydrogenation of α-Methoxyimino-β-keto Esters
The Journal of Organic Chemistry,
Год журнала:
2024,
Номер
unknown
Опубликована: Авг. 30, 2024
α-Methoxyimino-β-keto
esters
are
reported
to
undergo
highly
enantioselective
catalytic
transfer
hydrogenation
using
the
Noyori-Ikariya
complex
RuCl(
Язык: Английский
Design of Novel Membranes for the Efficient Separation of Bee Alarm Pheromones in Portable Membrane Inlet Mass Spectrometric Systems
International Journal of Molecular Sciences,
Год журнала:
2024,
Номер
25(16), С. 8599 - 8599
Опубликована: Авг. 7, 2024
Bee
alarm
pheromones
are
essential
molecules
that
present
in
beehives
when
some
threats
occur
the
bee
population.
In
this
work,
we
have
applied
multilevel
modeling
techniques
to
understand
molecular
interactions
between
representative
and
polymers
such
as
polymethyl
siloxane
(PDMS),
polyethylene
glycol
(PEG),
their
blend.
This
study
aimed
check
how
these
can
be
manipulated
enable
efficient
separation
of
portable
membrane
inlet
mass
spectrometric
(MIMS)
systems
using
new
membranes.
The
involved
application
powerful
computational
atomistic
methods
based
on
a
combination
modern
semiempirical
(GFN2-xTB),
first
principles
(DFT),
force-field
calculations.
As
fundamental
work
material
for
molecules,
considered
PDMS
polymer,
well-known
sorbent
known
applicable
light
polar
molecules.
To
improve
its
applicability
heavier
two
main
factors—temperature
addition
PEG
polymer.
Additional
insights
into
were
obtained
by
studying
intrinsic
reactive
properties
noncovalent
polymer
chains.
Язык: Английский