“Triazole-linked thiazolidinedione-Benzothiazole hybrids: Design and biological evaluation as AChE inhibitors”
Bioorganic Chemistry,
Год журнала:
2025,
Номер
157, С. 108295 - 108295
Опубликована: Фев. 21, 2025
Язык: Английский
Rational design, synthesis, in vitro, and in-silico studies of pyrazole‑phthalazine hybrids as new α‑glucosidase inhibitors
Scientific Reports,
Год журнала:
2025,
Номер
15(1)
Опубликована: Янв. 30, 2025
Язык: Английский
Recent Advances in The Therapeutic Insights of Thiazole Scaffolds as Acetylcholinesterase Inhibitors
European Journal of Medicinal Chemistry,
Год журнала:
2025,
Номер
unknown, С. 117331 - 117331
Опубликована: Янв. 1, 2025
Язык: Английский
Target based synthesis, medicinal evaluation and in silico modeling of thiazole incorporating bis-Schiff bases: Ligands protein interaction against α amylase and α glucosidase insight
Journal of the Indian Chemical Society,
Год журнала:
2025,
Номер
unknown, С. 101609 - 101609
Опубликована: Фев. 1, 2025
Язык: Английский
Insight into in vitro thymidine phosphorylase and in silico molecular docking studies: identification of hybrid thiazole bearing Schiff base derivatives
Zeitschrift für Naturforschung C,
Год журнала:
2025,
Номер
unknown
Опубликована: Фев. 5, 2025
Abstract
In
pursuit
of
effective
thymidine
phosphorylase
inhibitors,
a
series
hybrid
analogs
thiazole-hydrazone
derivatives
(1–15)
were
synthesized
and
evaluated
for
their
enzyme
inhibitory
potential
using
7-deazaxanthine
as
positive
control.
The
goal
was
to
determine
these
derivatives’
effectiveness
in
suppressing
activity,
target
relevant
antitumor
strategies
due
the
enzyme’s
role
angiogenesis
tumor
growth.
Biological
evaluations
indicated
that
all
displayed
significant
moderate
with
IC
50
values
between
3.93
±
0.90
25.75
4.30
µM.
Particularly,
compounds
12,
9,
28
exhibited
superior
potency,
0.90,
4.10
1.10,
4.50
1.10
µM,
respectively,
surpassing
standard
inhibitor
(IC
=
16.8
2.20
µM).
Additionally,
molecular
docking
studies
performed
elucidate
binding
interactions
active
site
phosphorylase.
results
aligned
well
experimental
data,
revealing
favorable
conformations
support
observed
activities,
particularly
most
potent
compounds.
These
findings
underscore
promise
suggesting
targeted
structural
modifications
could
further
enhance
activity.
Further
investigations,
including
vivo
studies,
are
warranted
explore
applications
anticancer
therapies.
This
study
highlights
valuable
understanding
structure–activity
relationship
(SAR)
derivatives,
emphasizing
advancing
inhibition
therapeutic
purposes.
Язык: Английский
Synergistic Exploration of Thiazole Derivatives: Synthesis, Antimicrobial Activity and Computational Insights
Sharad Gavale,
S. R. Vishwakarma,
Sanjay Soni
и другие.
Journal of Molecular Structure,
Год журнала:
2025,
Номер
unknown, С. 141772 - 141772
Опубликована: Фев. 1, 2025
Язык: Английский
In silico profiling of neem limonoids and gut microbiome metabolites for Alzheimer’s therapeutics: targeted inhibition of BACE1 and elucidation of intricate molecular crosstalk with tau oligomers, and bacterial gingipains
Deleted Journal,
Год журнала:
2025,
Номер
7(4)
Опубликована: Апрель 7, 2025
Abstract
Alzheimer’s
disease
(AD)
is
characterized
by
the
accumulation
of
amyloid
beta
plaques
and
neurofibrillary
tangles
composed
hyperphosphorylated
tau
protein.
This
study
computationally
investigated
natural
neem
compounds
(limonoids)
gut
microbiome
metabolites
for
their
inhibitory
potential
against
key
AD
targets.
Molecular
docking
analyses
were
performed
on
approximately
200
phytochemicals
9
microbial
beta-secretase
1
(BACE1),
gingipain
cysteine
protease,
oligomerization
receptors
using
AutoDock.
BBB
permeability
was
evaluated
six
molecular
descriptors:
weight,
LogP,
hydrogen
bond
acceptors/donors,
polar
surface
area,
rotatable
bonds,
categorizing
as
highly
or
poorly
permeable
based
established
predictive
criteria.
The
results
revealed
superior
binding
affinities
limonoids,
notably
Rutin
(−
9.642
kcal/mol),
7-benzoylnimbocinol
9.706
tirucallol
9.488
kcal/mol)
BACE1,
receptors,
respectively.
These
exhibited
interactions
through
bonding
with
Gly34,
Asn233
(rutin-BACE1),
Lys311,
Asn363
(7-benzoylnimbocinol-gingipain)
hydrophobic
Ile40
Ile48
(tirucallol-tau).
While
these
limonoids
demonstrated
exceeding
melatonin
>
30%,
profiles
necessitate
sophisticated
delivery
strategies.
Among
metabolites,
showed
consistent
across
all
targets
7.079
to
−
8.452
kcal/mol).
findings
establish
limonoids’
superiority
over
highlight
therapeutic
multi-target
inhibitors
in
pathology,
warranting
investment
nanocarrier
systems
optimizing
penetration.
Язык: Английский
Piperonal-Derived (E)-2-(2-(Benzo[d][1,3]dioxol-5-ylmethylene)hydrazineyl)-4-(aryl)thiazole Derivatives as Potential Therapeutic Leads for Diabetes and Alzheimer's Disease: In Vitro and In Silico Evaluation Against α-Glucosidase, α-Amylase, Acetylcholinesterase, and Butyrylcholinesterase
Journal of Molecular Structure,
Год журнала:
2025,
Номер
unknown, С. 142306 - 142306
Опубликована: Апрель 1, 2025
Язык: Английский