Applied Organometallic Chemistry,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Nov. 21, 2024
ABSTRACT
This
study
focuses
on
the
synthesis,
characterization,
and
evaluation
of
NiBIDP
CuBIDP
mixed‐ligand
complexes.
Synthesized
with
high
yields
in
ethanol‐based
solutions,
these
complexes
demonstrate
exceptional
stability
non‐hygroscopic
properties,
melting
points
exceeding
300°C.
Solubility
tests
reveal
compatibility
organic
solvents
such
as
acetonitrile,
DMF,
DMSO,
while
being
insoluble
water.
Characterization
through
UV‐visible,
IR,
mass
spectrometry
confirms
octahedral
coordination
geometries
around
Ni(II)
Cu(II)
centers.
Thermal
assessments
indicate
robust
properties
up
to
180°C
for
170°C
CuBIDP.
Computational
analyses
significant
electron
localization
enhanced
electron‐accepting
capabilities
CuBIDP,
evidenced
by
its
low
LUMO
value
electrophilicity
index.
Molecular
electrostatic
potential
(MEP)
identify
nucleophilic
sites
important
protein
interactions,
underscoring
their
catalysis
materials
science.
Biological
evaluations
show
that
although
BI
DP
ligands
exhibit
moderate
antimicrobial,
anti‐inflammatory,
antioxidant
activity,
metal
complexes,
particularly
efficacy.
docking
studies
further
highlight
improved
binding
affinities
target
proteins,
suggesting
therapeutic
agents
drug
discovery.
In
conclusion,
this
provides
insights
into
structural,
electronic,
biological
supporting
development
versatile
compounds
biomedical
science
applications.
Key
outcomes
include
bioactivity
compared
ligands,
well
promising
revealed
molecular
analyses.
Scientific African,
Journal Year:
2024,
Volume and Issue:
24, P. e02169 - e02169
Published: March 12, 2024
Schistosomiasis
is
a
chronic
parasitic
disease
with
significant
public
health
challenges
due
to
the
limited
number
of
treatment
options
and
increasing
levels
drug
resistance
against
only
available
drug,
Praziquantel
(PZQ).
Consequently,
there
has
been
ongoing
research
in
discovering
new
more
effective
drugs
for
treating
schistosomiasis.
In
this
regards,
structure-based
design
was
employed
generate
novel
derivatives
PZQ
enhanced
binding
affinities.
Molecular-docking
simulations
twenty-four
performed,
goal
identifying
prominent
lead
further
design.
Among
screened
derivatives,
compound
23
showed
most
favorable
energies
(Moldock
score
-101.846
kcal
mol−1)
making
it
preferred
candidate.
Five
`compounds
were
designed,
each
demonstrating
(ranging
from
-108.645
-112.237
compared
standard
Moldock
-90.663
mol−1.
Notably,
23d
demonstrated
highest
among
designed
entities
(-112.237
mol−1).
The
identified
compounds
displayed
potent
inhibition
Schistosoma
mansoni
Glutathione
S-transferase
(SmGST)
met
drug-likeness
criteria
Lipinski,
Ghose,
Verber,
Egan.
Additionally,
blood-brain
barrier
(BBB)
value
>
-1
central
nervous
system
(CNS)
-3,
signifying
their
capability
efficiently
traverse
BBB
access
CNS.
Furthermore,
they
found
be
non-AMES
toxic,
ensuring
safety
regard.
Molecular
dynamic
density
function
theory
confirmed
ligands'
chemical
reactivity
ligand-complex
stability
under
biological
conditions.
This
makes
them
promising
candidates
development
Schistosomiasis.
Asian Journal of Chemistry,
Journal Year:
2025,
Volume and Issue:
37(4), P. 843 - 850
Published: March 29, 2025
In
this
study,
a
new
ligand
N′-(1-(2-oxo-2H-chromen-3-yl)ethylidene)nicotinohydrazide
was
synthesized
and
characterized.
Then,
the
reacted
with
Co(II),
Ni(II),
Cu(II),
Zn(II)
Cd(II)
metal
ions
affording
its
metal(II)
complexes.
Through
elemental
analysis,
molar
conductance,
magnetic
data,
UV-visible,
FT-IR,
1H
NMR
mass
spectra,
structural
characterization
of
all
complexes
were
accomplished.
The
FT-IR
data
demonstrated
that
in
complexes,
chelated
to
ion
tridentate
manner.
UV-visible
spectral
showed
exhibit
octahedral
geometry.
Additionally,
molecular
docking
studies
conducted.
antimicrobial
study
complex
formation
increased
free
activity.
is
an
efficient
antifungal
agent,
whereas
may
be
regarded
as
promising
antibacterial
agents.
Moreover,
also
strong
anti-TB
properties
against
M.
tuberculosis.
antioxidant
activity
results
except
complex,
other
found
more
active
than
parent
ligand.
Polycyclic aromatic compounds,
Journal Year:
2023,
Volume and Issue:
44(8), P. 5439 - 5459
Published: Oct. 10, 2023
AbstractWe
herein
report
the
synthesis,
spectral
analysis,
DFT
calculations,
in
vitro
and
silico
biological
activities
of
novel
N'-((2-thioxo-1,2-dihydroquinolin-3
yl)methylene)isonicotinohydr-azide
with
its
Cu(II),
Co(II),
Ni(II),
Zn(II)
complexes
have
been
successfully
prepared.
The
ligand
were
characterized
by
analytical,
FT-IR,
1H
NMR,
mass,
UV–visible
spectroscopy,
molar
conductivity,
magnetic
susceptibility
measurements.
Density
Functional
Theory
(DFT)
estimations
for
at
DFT/B3LYP
level
via
6-31
G++
(d,
p)
replicate
structure
geometry.
Furthermore,
molecular
docking
ADME
calculations
also
performed
to
correlate
interpret
experimental
results.
antimicrobial
activity
study
illustrated
enhancement
free
upon
complex
formation,
Cu(II)
(MIC
25
µg
mL−1)
may
be
considered
a
promising
antibacterial
agent,
Ni(II)
as
antifungal
agent.
Also,
synthesized
metal
3.125
showed
anti-TB
against
Mycobacterium
tuberculosis.
In
antioxidant
activity,
excellent
compared
standard
drugs
studies
carried
out
Cytochrome
c
Peroxidase
(PDB
ID:
2X08).Keywords:
AntimicrobialADME-ToxantioxidantDFTisoniazidtransition
complexesquinoline
AcknowledgementsThe
authors
are
grateful
UGC-CPE,
New
Delhi
K
FIST
(VGST,
Government
Karnataka)
providing
grants
form
laboratory
facilities.
thankful
Principal,
Guru
Nanak
First
Grade
College,
Bidar
We
STIC
Cochin
University
SAIF
Punjab
University,
data.
author
BSM
thanks
UGC
funding
(2029-MRP/15-16KABA057/UGC-SWRO).
Director,
Skanda
Life
Sciences
Pvt.
Ltd.,
Sunkadakatte,
Bengaluru
studies.Disclosure
statementNo
potential
conflict
interest
was
reported
authors.
