Synthesis, molecular docking and anti-biofilm activity of novel benzo[4,5]imidazo[2,1-a]quinazoline, 4H-chromene, and acridine derivatives as potent anti-candida agents
Journal of Molecular Structure,
Год журнала:
2025,
Номер
1331, С. 141520 - 141520
Опубликована: Янв. 22, 2025
Язык: Английский
Synthesis, biological evaluation, molecular docking analyses, and ADMET study of azo derivatives containing 1-naphthol against MβL-producing s. Maltophilia
Results in Chemistry,
Год журнала:
2024,
Номер
unknown, С. 101864 - 101864
Опубликована: Окт. 1, 2024
Язык: Английский
Design, Synthesis, Antimicrobial Activity, and Molecular Docking of Novel Thiazoles, Pyrazoles, 1,3-Thiazepinones, and 1,2,4-Triazolopyrimidines Derived from Quinoline-Pyrido[2,3-d] Pyrimidinones
Pharmaceuticals,
Год журнала:
2024,
Номер
17(12), С. 1632 - 1632
Опубликована: Дек. 4, 2024
Recently,
pyrido[2,3-d]
pyrimidine,
triazolopyrimidine,
thiazolopyrimidine,
quinoline,
and
pyrazole
derivatives
have
gained
attention
due
to
their
diverse
biological
activities,
including
antimicrobial,
antioxidant,
antitubercular,
antitumor,
anti-inflammatory,
antiviral
effects.
The
synthesis
of
new
heterocyclic
compounds
5-quinoline-pyrido[2,3-d]
pyrimidinone
(1-2,
4,
6-7),
6-quinoline-pyrido[2,3-d]thiazolo[3,2-a]pyrimidinone
(3,
5,
8-10),
1,2,4-triazole-6-quinoline-pyrido[2,3-d]thiazolo[3,2-a]pyrimidinone
(11-13),
pyrido[2,3-d]thiazolo[3,2-a]pyrimidine-ethyl-(pyridine)-9-thiaazabenzo[cd]azulenone
(14)
was
performed
with
high
yields
while
evaluating
antimicrobial
activities.
A
series
quinoline-pyrido[2,3-d]thiazolo[3,2-a]pyrimidine
were
prepared
using
a
modern
style
advanced
technology,
resulting
in
these
compounds.
Various
reagents
utilized,
specifically
tailored
the
production
needs
each
compound,
through
reactions
that
included
alkylation,
addition,
condensation,
acylation,
formation
Schiff
bases,
intramolecular
cyclization.
chemical
structures
determined
spectroscopy
analyses,
IR,
NMR,
MS,
achieving
good
ranging
from
68%
90%
under
mild
conditions
regular
system.
All
tested
for
vitro
activity
compared
standard
drugs,
cefotaxime
sodium
nystatin.
results
showed
10
14
exhibited
excellent
activity,
minimum
inhibitory
concentration
(MIC)
1
5
µmol/mL,
which
had
MIC
values
3
µmol/mL.
Furthermore,
molecular
docking
studies
conducted
explore
interactions
specific
target
proteins.
findings
revealed
displayed
significant
binding
energies,
ΔG
-7.20
-11.70
kcal/mol,
indicating
effective
active
sites
protein
receptors.
SAR
study
confirmed
relationship
between
Molecular
demonstrated
10,
11,
12,
13,
energy,
effectively
interacting
This
consistent
finding
supports
compounds'
practical
theoretical
align
regarding
activity.
Язык: Английский
Investigation of New Biologically Active Benzo[4,5]imidazo[1,2‐a]pyrimidine Derivatives as Broad‐Spectrum Antimicrobial Agents: Synthesis, Anti‐Biofilm, ROS and in Silico Studies
Drug Development Research,
Год журнала:
2025,
Номер
86(3)
Опубликована: Май 1, 2025
ABSTRACT
A
new
series
of
biologically
active
benzo[4,5]imidazo[1,2‐
a
]pyrimidine
derivatives
containing
different
substitutions
such
as
thiophene,
pyridine,
pyrrole,
and
3,4‐dimethoxyphenyl
at
carbon
2
and,
phenyl‐pyrrolidinyl,
‐morpholinyl,
‐piperidinyl
4
were
synthesized.
The
treatment
chalcone
5‐16
with
2‐aminobenzimidazole
in
DMF
drops
TEA
afforded
the
targeted
(
18‐29
)
good
to
excellent
yields.
These
compounds
tested
evaluate
their
antimicrobial
activity
against
microbial
pathogens
Aspergillus
niger,
Candida
albicans,
Staphylococcus
aureus
Salmonella
typhimurium
.
Potently
19
23
contributed
broad‐spectrum
inhibition
process
all
lower
MIC
values
ranging
between
10
60
µg/mL.
Furthermore,
efficiency
potent
inhibit
biofilm
formation
was
moderately
detected
by
18
,
This
study
investigated
potential
synthesized
through
experimental
computational
approaches.
Compounds
25
28
demonstrated
strong
binding
affinities
target
proteins
(1AD4,
2SIL,
4ZA5,
5TZ1),
suggesting
ability
key
enzymes
via
diverse
molecular
interactions.
Computational
ADMET
profiling
confirmed
compliance
Lipinski's
rules,
indicating
favorable
drug‐like
properties.
Molecular
dynamics
simulations
further
validated
stability
complexes
formed
stable
RMSD
(0.17–0.45
nm),
low
RMSF
fluctuations
(0.10–0.7
consistent
structural
compactness
(Rg:
1.45–1.75
nm).
Solvent
exposure
(SASA:
120–220
nm²)
varied
across
complexes.
results
highlight
compounds’
promising
candidates
for
drug
development,
warranting
preclinical
exploration.
Язык: Английский
Synthesis of new pyrazoles, thiadiazoles, and trizolotriazines compounds that act as an antibacterial agents using C-ethoxycarbonylhydrazonoyl chloride precursor: Molecular docking simulation and in silico ADMET prediction studies
Journal of Molecular Structure,
Год журнала:
2024,
Номер
unknown, С. 140187 - 140187
Опубликована: Окт. 1, 2024
Язык: Английский