4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol as potent antimicrobial agent: Synthesis, X-ray, antimicrobial activity and computational studies
Khouloud Rouzi,
No information about this author
Silvia Antonia Brandán,
No information about this author
Imane El Houssni
No information about this author
et al.
Journal of Molecular Structure,
Journal Year:
2024,
Volume and Issue:
1320, P. 139613 - 139613
Published: Aug. 22, 2024
Language: Английский
Novel 1,3,4‐Oxadiazole Acetamide Derivatives as Potential Antimicrobial Agents: Design, Synthesis, Biological Evaluation, and Molecular Modelling Studies
Khouloud Rouzi,
No information about this author
Imane El Houssni,
No information about this author
Njabulo Joyfull Gumede
No information about this author
et al.
ChemistrySelect,
Journal Year:
2025,
Volume and Issue:
10(12)
Published: March 1, 2025
Abstract
In
this
work,
a
series
of
novel
1,3,4‐oxadiazole‐acetamide
analogs
(
3a‐j
)
were
designed
and
constructed.
The
newly
synthesized
compounds
characterized
by
1
H
NMR,
13
C
ESI‐HRMS.
Compounds
evaluated
for
their
efficacy
as
antimicrobial
agents
against
wide
range
pathogenic
fungi
strains.
results
revealed
possessed
excellent
activities,
among
them,
3a‐3g
,
3i
3j
showed
remarkable
activity
with
an
MIC
value
1.95
µg/mL,
superior
to
that
positive
controls.
Molecular
modeling
techniques,
such
induced
fit
docking
(IFD)
molecular
mechanics
generalized
born
surface
area
(MM‐GB/SA),
utilized
elucidate
the
binding
modes
affinities
candidate
compounds.
suggested
most
potent
demonstrated
therapeutically
significant
bacterial
drug
targets,
including
1KNZ,
2XCT,
4HOE,
ΔG
energies
ranging
from
−44.0
−77.49
kcal/mol.
Furthermore,
geometry
optimization
structures
through
application
density
functional
theory
(DFT)
was
performed
simulate
electronic
properties,
which
encompass
HOMO–LUMO
energies/band
gaps
electrostatic
potential
maps.
outcomes
indicated
3d
3e
3f
3h
exhibit
nucleophilic
characteristics,
heightened
HOMO
diminished
band
gap
energies.
These
findings
forces
influencing
compounds'
inhibit
strains
under
study.
Language: Английский
Regional specialization within the mammalian respiratory immune system
Trends in Immunology,
Journal Year:
2024,
Volume and Issue:
45(11), P. 871 - 891
Published: Oct. 21, 2024
Language: Английский
Hemophagocytosis of the Hilar Pulmonary Lymph Nodes Is a More Sensitive Indicator of the Severity of COVID-19 Disease than Bone Marrow Hemophagocytosis
Amira Jusovic-Stocanin,
No information about this author
Elke Kaemmerer,
No information about this author
Hannah Ihle
No information about this author
et al.
Diseases,
Journal Year:
2024,
Volume and Issue:
12(10), P. 241 - 241
Published: Oct. 3, 2024
In
systemic
hyper-inflammation,
as
in
severe
COVID-19
disease,
there
are
pronounced
disorders
of
the
hematological
and
lymphatic
systems
with
prognostically
relevant
hemophagocytosis
bone
marrow.
The
current
work
aimed
to
address
importance
lymph
nodes
patients
disease.
From
28
who
died
infection,
samples
vertebral
marrow
from
cervical,
hilar,
para-aortic,
mesenteric
inguinal
locations
were
morphologically
immunohistologically
(CD163,
CD68,
CD61,
CD71,
CD3,
CD20,
CD138)
examined
for
possible
presence
hemophagocytosis.
single-center
study
at
University
Hospital
Jena,
a
total
191
hemophagocytes
found
780
standardized
area
21,924
mm2
per
tissue
sample.
With
370
hemophagocytes,
hilar
most
frequently
affected
(370/780;
47.44%;
95%-CI:
[43.94,
50.95]),
followed
by
cervical
(206/780;
26.41%;
[23.41,
29.59]),
para-aortic
(125/780;
16.03%;
[13.58,
18.73])
inguinal/mesenteric
(79/780;
10.13%;
[8.155,
12.4]).
Based
on
standard
(21,924
mm2),
difference
number
was
statistically
significant
(p
<
0.05),
while
this
did
not
apply
other
locations.
fatal
is
particularly
therefore
better
indicator
severity
disease
than
findings
provide
some
evidence
concept
compartmentalized
human
host
responses
life-threatening
infections.
Language: Английский