Hemisynthesis of monoterpene-containing pyridin-2-one, pyrano[2,3-c]pyrazole and dicarbamate derivatives: in vitro and in silico anti-inflammatory activity
Journal of Molecular Structure,
Год журнала:
2025,
Номер
unknown, С. 141565 - 141565
Опубликована: Янв. 1, 2025
Язык: Английский
Discovery of Pyrano[2,3-c]pyrazole Derivatives as Novel Potential Human Coronavirus Inhibitors: Design, Synthesis, In Silico, In Vitro, and ADME Studies
Pharmaceuticals,
Год журнала:
2024,
Номер
17(2), С. 198 - 198
Опубликована: Фев. 2, 2024
The
SARS-CoV-2
pandemic
at
the
end
of
2019
had
major
worldwide
health
and
economic
consequences.
Until
effective
vaccination
approaches
were
created,
healthcare
sectors
endured
a
shortage
operative
treatments
that
might
prevent
infection’s
spread.
As
result,
academia
pharmaceutical
industry
prioritized
development
SARS-CoV2
antiviral
medication.
Pyranopyrazoles
have
been
shown
to
play
prominent
function
in
chemistry
drug
sighting
because
their
significant
bioactive
properties.
We
provide
herein
novel
sequence
pyranopyrazoles
annulated
systems
whose
efficacy
cytotoxicity
explored
versus
human
coronavirus
229E
(HCoV-229E)
Vero-E6
cell
lines
as
model
for
Coronaviridae
family.
Fifteen
synthetic
congeners
pointed
out
miscellaneous
efficacies
against
HCoV-229E
with
variable
inhibition
degrees.
Compound
18
showed
high
selectivity
index
(SI
=
12.6)
established
spectacular
inhibitory
capacity
229E.
Compounds
6,
7,
14
exposed
moderate
efficacies.
14,
exhibited
substantial
action
through
replication
phase
reduction
percentages
extending
from
53.6%,
60.7%,
55%
82.2%,
correspondingly.
Likewise,
when
assessed
positive
control
tipranavir
(88.6%),
efficiency
compounds
Mpro
provided
80.4%,
73.1%,
81.4%
up
84.5%,
respectively.
In
silico
studies
performed
investigate
further
biological
activity
target
compounds’
physical
chemical
features,
including
molecular
dynamic
(MD)
simulations,
protein–ligand
docking,
ADME
studies,
density
functional
theory
(DFT)
calculations.
These
inquiries
demonstrated
this
series
metabolically
stable
are
inhibitors
inhibit
viral
protein
may
emerged
COVID-19
curative
option.
Язык: Английский
Synthesis of new pyrimidine derivatives and study their antibacterial activity: Computational and in vitro assessment
Journal of Umm Al-Qura University for Applied Sciences,
Год журнала:
2025,
Номер
unknown
Опубликована: Апрель 10, 2025
Abstract
To
identify
novel
antimicrobial
candidates,
a
class
of
derivatives
pyrimidine
and
chalcone
were
synthesized
their
biological
activities
determined
by
in
vitro
silico
analyses.
Chalcone
wet
lab
using
various
chemical
reactions.
Chalcones
prepared
reacting
4-hydroxy-3-nitro
acetophenone
with
substituted
benzaldehydes
basic
medium.
Pyrimidine
was
the
presence
ethanol
chalcones
thiourea
urea
The
Structures
compounds
confirmed
(FTIR,
1
HNMR,
13
CNMR
Mass
spectroscopy).
In
assessments
conducted
to
verify
antibacterial
activity
analyzing
inhibition
zones
molecular
docking
interactions
against
DNA
gyrase
S.
aureus
Escherichia
coli
.
Upon
results
analysis,
it
observed
that
II
,
b
c
d
e
III
f
IV
inhibited
growth
both
bacteria,
indicating
these
might
be
potent
bacterial
activity.
further
confirm
inhibitory
effect
derived
compounds,
performed
proteins
Staphylococcus
species
explore
probable
binding
conformations.
As
result,
high
affinity
as
indicated
results,
suggests
majority
have
demonstrated
gram-positive
gram-negative
bacteria.
summary,
compound
may
serve
potentially
strong
dual
gyrase.
Язык: Английский
Role of DNA Double-Strand Break Formation in Gyrase Inhibitor-Mediated Killing of Nonreplicating Persistent Mycobacterium tuberculosis in Caseum
Priyanka Ashwath,
Paulina Osiecki,
Danielle M. Weiner
и другие.
ACS Infectious Diseases,
Год журнала:
2024,
Номер
unknown
Опубликована: Сен. 24, 2024
Tuberculosis
is
the
leading
cause
of
mortality
by
infectious
agents
worldwide.
The
necrotic
debris,
known
as
caseum,
which
accumulates
in
center
pulmonary
lesions
and
cavities
home
to
nonreplicating
drug-tolerant
Язык: Английский
Exploration of crystal structure, supramolecular organization, and computational studies of a novel pyrazole derivative: A structural and theoretical perspectives
Journal of Molecular Structure,
Год журнала:
2024,
Номер
unknown, С. 140265 - 140265
Опубликована: Окт. 1, 2024
Язык: Английский
Prominent Antidiabetic and Anticancer Investigation of Scrophularia deserti Extract: Integration of Experimental and Computational Approaches
Journal of Molecular Structure,
Год журнала:
2024,
Номер
1315, С. 138769 - 138769
Опубликована: Июнь 5, 2024
Язык: Английский
New spiro-heterocyclic coumarin derivatives as antibacterial agents: design, synthesis and molecular docking
Chimica Techno Acta,
Год журнала:
2024,
Номер
11(3)
Опубликована: Авг. 8, 2024
Coumarin
derivatives
were
synthesized
herein
from
3-acetyl
coumarin
and
4-(pyrimidin-2-yldiazenyl)
antipyrine,
leading
to
the
azo
chalcone
intermediate
compound.
The
final
spiro-heterocyclic
coumarins
produced
through
cyclization
of
azo-chalcone
with
thiourea,
guanidine
hydrochloride,
benzene-1,2-diamine,
2-aminophenol,
hydroxylamine
respectively.
obtained
target
compounds
purified
by
column
chromatography
characterized
FT-IR,
1H
NMR,
13C-NMR
elemental
analysis.
antibacterial
activity
was
evaluated
in
vitro
against
Gram-negative
Gram-positive
bacteria.
One
showed
significant
activity.
Furthermore,
docking
study
this
compound
DNA
gyrase
for
E.
coli
S.
aureus
bacterial
strains
investigated,
which
revealed
vital
interactions
binding.
Язык: Английский