Design, synthesis, molecular docking, DFT analysis, dynamics simulation and cytotoxicity evaluation of coumarin derivatives as acetylcholinesterase (AChE) inhibitors against alzheimer's disease
Journal of Molecular Structure,
Год журнала:
2025,
Номер
unknown, С. 141436 - 141436
Опубликована: Янв. 1, 2025
Язык: Английский
Mapping knowledge landscapes and emerging trends in artificial intelligence for antimicrobial resistance: bibliometric and visualization analysis
Frontiers in Medicine,
Год журнала:
2025,
Номер
12
Опубликована: Янв. 28, 2025
Objective
To
systematically
map
the
knowledge
landscape
and
development
trends
in
artificial
intelligence
(AI)
applications
for
antimicrobial
resistance
(AMR)
research
through
bibliometric
analysis,
providing
evidence-based
insights
to
guide
future
directions
inform
strategic
decision-making
this
dynamic
field.
Methods
A
comprehensive
analysis
was
performed
using
Web
of
Science
Core
Collection
database
publications
from
2014
2024.
The
integrated
multiple
approaches:
VOSviewer
visualization
collaboration
networks
clusters,
CiteSpace
temporal
evolution
quantitative
publication
metrics.
Key
indicators
including
co-authorship
patterns,
keyword
co-occurrence,
citation
impact
were
analyzed
delineate
patterns
domain.
Results
collection
2,408
analyzed,
demonstrating
significant
annual
growth
with
increasing
4
549
2023
(22.7%
total
output).
United
States
(707),
China
(581),
India
(233)
leading
contributors
international
collaborations.
Chinese
Academy
Sciences
(53),
Harvard
Medical
School
(43),
University
California
San
Diego
(26)
identified
as
top
contributing
institutions.
Citation
highlighted
two
major
breakthroughs:
AlphaFold’s
protein
structure
prediction
(6,811
citations)
deep
learning
approaches
antibiotic
discovery
(4,784
citations).
Keyword
six
enduring
clusters
2024:
sepsis,
neural
networks,
resistance,
peptides,
drug
repurposing,
molecular
docking,
sustained
integration
AI
therapy
development.
Recent
show
application
technologies
traditional
approaches,
particularly
MALDI-TOF
MS
pathogen
identification
graph
large-scale
screening.
Conclusion
This
shows
importance
enhancing
progress
drugs
especially
toward
fight
against
AMR.
From
fast,
efficient
predictive
performance
methods,
current
capabilities
have
revealed
observable
potential
be
proactive
combating
ever-growing
challenge
AMR
worldwide.
study
serves
not
only
an
trends,
but
also,
especially,
offers
a
approach
further
investigations.
Язык: Английский
Insights into structure-antioxidant activity relationships of polyphenol-phospholipid complexes: The effect of hydrogen bonds formed by phenolic hydroxyl groups
Food Chemistry,
Год журнала:
2025,
Номер
unknown, С. 144471 - 144471
Опубликована: Апрель 1, 2025
Язык: Английский
Targeting EGFR by Newer 1-(3,5-Bis((E)-4-hydroxy-3-methoxystyryl)-1H-pyrazol-1-yl)-2-((substituted phenyl)amino)ethan-1-one Analogues for the Treatment of Cancer: Synthesis, In-vitro and In-silico Studies
Journal of Molecular Structure,
Год журнала:
2024,
Номер
1315, С. 138826 - 138826
Опубликована: Июнь 3, 2024
Язык: Английский
An Insightful Overview of Microbial Biosurfactant: A Promising Next‐Generation Biomolecule for Sustainable Future
Journal of Basic Microbiology,
Год журнала:
2024,
Номер
64(9)
Опубликована: Июнь 27, 2024
ABSTRACT
Microbial
biosurfactant
is
an
emerging
vital
biomolecule
of
the
21st
century.
They
are
amphiphilic
compounds
produced
by
microorganisms
and
possess
unique
properties
to
reduce
surface
tension
activity.
The
use
microbial
surfactants
spans
most
industrial
fields
due
their
biodegradability,
less
toxicity,
being
environmentally
safe,
synthesized
from
renewable
sources.
These
would
be
highly
efficient
eco‐friendly
alternatives
petroleum‐derived
that
open
up
new
approaches
research
on
production
biosurfactants.
In
upcoming
era,
biobased
will
become
a
dominating
multifunctional
compound
in
world
market.
Research
biosurfactants
ranges
search
for
novel
can
produce
molecules,
structural
physiochemical
characterization
biosurfactants,
fermentation
process
enhanced
large‐scale
productivity
green
applications.
main
goal
this
review
provide
overview
recent
state
knowledge
trends
about
microbially
derived
surfactants,
various
aspects
production,
definition,
properties,
characteristics,
diverse
advances,
This
lead
long
way
as
globally
successful
biomolecules
current
Язык: Английский
Harnessing Microbial Potential: Exploiting Heavy Oil-Laden Soil Microbiota for Sustainable Production of High-Yield Rhamnolipids from Waste Cooking Oil
Biocatalysis and Agricultural Biotechnology,
Год журнала:
2024,
Номер
unknown, С. 103371 - 103371
Опубликована: Сен. 1, 2024
Язык: Английский
Design, Synthesis, and Evaluation of Quinoline‐1,2,3‐Triazole Hybrids as CYP51 Inhibitors: In Silico Study and In Vitro Antimicrobial Assessment
ChemistrySelect,
Год журнала:
2024,
Номер
9(36)
Опубликована: Сен. 1, 2024
Abstract
Novel
Quinoline‐triazole
hybrid
derivatives
(
9
a
–
l
)
were
designed
and
synthesized
via
click
reaction
methodology
to
develop
lead
compounds
with
good
antibacterial
antifungal
potency.
Synthetic
have
been
characterized
using
1
H
NMR,
13
C
mass
spectrum
analysis.
In‐vitro
activity
against
two
gram‐positive
gram‐negative
strains
in‐vitro
three
different
performed
for
the
compounds.
Compounds
,
d
i
exhibited
potent
inhibition
S.
aureus
ranging
from
MIC=12.5–50
μg/mL,
c
e
f
j
C.
albicans
fungal
MFC=250–500
μg/mL.
Molecular
docking
study
of
Sterol
14α‐demethylase
(CYP51)
protein
(PDB
ID:5TZ1)
tyrosyl‐tRNA
synthetase
ID:
1JIJ)
was
understand
mechanism
action
through
which
these
work.
In
silico
studies
Hybrid
demonstrated
strong
hydrogen
bonding
π–π
interactions
Tyr64,
Phe233,
Phe228
in
line
co‐crystals
SB‐239629
VT1161
exhibiting
favorable
that
inhibits
both
bacterial
strains.
Язык: Английский
Study on the effects of endogenous polyphenols on the structure, physicochemical properties and in vitro digestive characteristics of Euryales Semen starch based on multi-spectroscopies, enzyme kinetics, molecular docking and molecular dynamics simulation
International Journal of Biological Macromolecules,
Год журнала:
2024,
Номер
282, С. 137245 - 137245
Опубликована: Ноя. 5, 2024
Язык: Английский
Comparative analysis of backbone atom cross-correlation matrices and folding dynamics of amyloid fibril and its complexes with novel biosurfactants isolated from Bacillus strain: a binding free energy calculation (mM-PBSA) and MD simulation approach
Journal of Biomolecular Structure and Dynamics,
Год журнала:
2024,
Номер
unknown, С. 1 - 16
Опубликована: Дек. 28, 2024
In
the
relentless
pursuit
of
unraveling
intricate
pathophysiology
Alzheimer's
disease
(AD),
amyloid
β
(Aβ)
proteins
emerge
as
focal
points
due
to
their
pivotal
role
in
progression.
The
pathological
hallmark
AD
involves
aberrant
aggregation
Aβ
peptides
into
fibrils,
precipitating
a
cascade
neurodegenerative
events
culminating
cognitive
decline
and
neuronal
loss.
This
study
adopts
computational
framework
investigate
potential
therapeutic
efficacy
novel
biosurfactants
(BS)
mitigating
fibril
formation.
Initial
analyses
encompassing
sequence
alignment,
structural
elucidation,
functional
characterization
reveal
distinctive
attributes
peptide
identified
BS
candidates.
Quantum
chemical
calculations,
using
ORCA
Program
(v4.0)
employed
Density
Functional
Theory
(DFT),
specifically
Becke
3-parameter
Lee-Yang-Parr
(B3LYP)
method,
electronic
structure
energetics
isolates.
Molecular
docking
through
AutoDock
Vina
(version
1.1.2)
employing
advanced
algorithms
elucidates
binding
affinities
interaction
energies
between
fibrils
molecules.
observed
energy
−7.0
kcal/mol
for
BG2A
−6.6
BG2B,
underscoring
robustness
stability
formed
complexes.
mechanism
docked
complexes
was
predicted
molecular
dynamics
(MD)
simulations
GROMACS
2021.3
Charmm36
force
field,
capture
complex
over
100
nanoseconds.
Analysis
via
RMSD,
RMSF,
Rg,
PCA,
SASA
offers
insights
Aβ-BS
dynamics.
These
promising
results
highlight
BG2B
candidates
against
AD.
However,
rigorous
preclinical
clinical
validation
is
crucial
ascertain
safety,
efficacy,
translational
relevance.
Язык: Английский