Current Issues in Molecular Biology,
Год журнала:
2023,
Номер
45(3), С. 2409 - 2421
Опубликована: Март 14, 2023
Globally,
rotavirus
(RV)
is
the
most
common
cause
of
acute
gastroenteritis
in
infants
and
toddlers;
however,
there
are
currently
no
agents
available
that
tailored
to
treat
infection
particular.
Improved
widespread
immunization
programs
being
implemented
worldwide
reduce
morbidity
mortality.
Despite
certain
immunizations,
licensed
antivirals
can
attack
hosts.
Benzoquinazolines,
chemical
components
synthesized
our
laboratory,
were
developed
as
antiviral
agents,
showed
good
activity
against
herpes
simplex,
coxsackievirus
B4
hepatitis
A
C.
In
this
research
project,
an
vitro
investigation
effectiveness
benzoquinazoline
derivatives
1-16
human
Wa
strains
was
carried
out.
All
compounds
exhibited
activity,
however
1-3,
9
16
greatest
(reduction
percentages
ranged
from
50
66%).
In-silico
molecular
docking
highly
active
compounds,
which
selected
after
studying
biological
all
investigated
benzo[g]quinazolines
into
protein's
putative
binding
site
establish
optimal
orientation
for
binding.
As
a
result,
1,
3,
9,
promising
anti-rotavirus
lead
with
Outer
Capsid
protein
VP4
inhibition.
International Journal of Molecular Sciences,
Год журнала:
2023,
Номер
24(15), С. 11910 - 11910
Опубликована: Июль 25, 2023
Thiosemicarbazones
and
their
transition
metal
complexes
are
biologically
active
compounds
anticancer
agents
with
versatile
structural
properties.
In
this
contribution,
the
features
stability
of
four
pyridoxal-thiosemicarbazone
(PLTSC)
Fe,
Co,
Ni,
Cu
were
investigated
using
density
functional
theory
natural
bond
orbital
approach.
Special
emphasis
was
placed
on
analysis
donor
atom−metal
interactions.
The
geometry
crystallographic
structures
further
examined
by
Hirshfeld
surface
analysis,
main
intermolecular
interactions
outlined.
It
has
been
shown
that
number
PLTSC
units
in
structure
determine
type
contribution
specific
binding
all
to
bovine
human
serum
albumin
through
spectrofluorometric
titration.
dependency
thermodynamic
parameters
present
ion
explained
possible
molecular
docking
simulations.
DNA,
as
one
ways
could
induce
cell
death,
docking.
cytotoxicity
measured
towards
HCT116,
A375,
MCF-7,
A2780,
MCF5
lines,
Cu-PLTSC
being
most
active,
it
had
highest
affinity
DNA
proteins.
International Journal of Molecular Sciences,
Год журнала:
2023,
Номер
24(19), С. 14745 - 14745
Опубликована: Сен. 29, 2023
Pyridoxylidene-aminoguanidine
(PLAG)
and
its
transition
metal
complexes
are
biologically
active
compounds
with
interesting
properties.
In
this
contribution,
three
new
metal-PLAG
complexes,
Zn(PLAG)(SO4)(H2O)].∙H2O
(Zn-PLAG),
[Co(PLAG)2]SO4∙2H2O
(Co-PLAG),
[Fe(PLAG)2]SO4∙2H2O)
(Fe-PLAG),
were
synthetized
characterized
by
the
X-ray
crystallography.
The
intermolecular
interactions
governing
stability
of
crystal
structure
compared
to
those
Cu(PLAG)(NCS)2
(Cu-PLAG)
within
Hirshfeld
surface
analysis.
structures
optimized
at
B3LYP/6-31+G(d,p)(H,C,N,O,S)/LanL2DZ
(Fe,Co,Zn,Cu),
was
assessed
through
Natural
Bond
Orbital
Theory
Quantum
Atoms
in
Molecules.
Special
emphasis
put
on
investigating
ligand’s
reactivity.
binding
these
Bovine
Human
serum
albumin
investigated
spectrofluorometric
titration.
importance
complex
geometry
various
ligands
for
protein
shown.
These
results
complemented
molecular
docking
study
elucidate
most
important
interactions.
thermodynamic
parameters
process
determined.
DNA,
as
one
main
pathways
cell
death
cycle,
analyzed
docking.
cytotoxicity
determined
towards
HCT116,
A375,
MCF-7,
A2780
lines.
compound
Cu-PLAG
due
presence
PLAG
two
thiocyanate
ligands.
Biomolecules,
Год журнала:
2024,
Номер
14(4), С. 420 - 420
Опубликована: Март 30, 2024
The
(pentamethylcyclopentadienyl)chloridoiridium(III)
complex
bearing
a
κP,κS-bonded
Ph2PCH2CH2SPh
ligand
([Ir(η5-C5Me5)Cl(Ph2P(CH2)2SPh-κP,κS)]PF6,
(1)]
was
synthesized
and
characterized.
Multinuclear
(1H,
13C
31P)
NMR
spectroscopy
employed
for
the
determination
of
structure.
Moreover,
SC-XRD
confirmed
proposed
structure
belongs
to
“piano
stool”
type.
Hirshfeld
surface
analysis
outlined
most
important
intermolecular
interactions
in
crystallographic
optimized
at
B3LYP-D3BJ/6-311++G(d,p)(H,C,P,S,Cl)/LanL2DZ(Ir)
level
theory.
applicability
this
verified
through
comparison
experimental
theoretical
bond
lengths
angles,
1H
chemical
shifts.
Natural
Bond
Orbital
theory
used
identify
quantify
intramolecular
stabilization
interactions,
especially
those
between
donor
atoms
Ir(III)
ions.
Complex
1
tested
on
antitumor
activity
against
five
human
tumor
cell
lines:
MCF-7
breast
adenocarcinoma,
SW480
colon
518A2
melanoma,
8505C
thyroid
carcinoma
A253
submandibular
carcinoma.
showed
superior
cisplatin-resistant
MCF-7,
lines.
mechanism
tumoricidal
action
cells
indicates
involvement
caspase-induced
apoptosis,
accompanied
by
considerable
reduction
ROS/RNS
proliferation
potential
treated
cells.
