Abstract
Three
N‐substituted
benzimidazole
cobalt(II)
complexes
have
been
synthesized
and
fully
characterized
by
elemental
analysis,
FT‐IR
spectroscopy,
X‐ray
crystallography.
The
crystal
packing
formation
features
were
studied
AIM
the
energy
nature
of
both
weak
noncovalent
interactions
in
metal–ligand
coordination
bonds
assessed.
These
N‐coordinated
screened
for
antimicrobial
activities
against
Gram‐negative
(
Escherichia
coli
,
Bacillus
subtilis
)
Gram‐positive
Enterococcus
durans
bacteria.
Minimal
inhibitory
concentrations
(MIC
=
6.2
mg/mL)
found
complex
cobalt
chloride
with
allylbenzimidazole
ligands
E.
.
Its
activity
is
several
times
higher
compared
to
reference
gentamicin.
Molecular
docking
made
it
possible
consider
binding
metal
vinyl‐,
allyl‐
styrylbenzimidazole
biological
targets
estimate
their
energy.
meanings
depend
on
protein
ligand
type,
reaches
8
kcal/mol.
Journal of Umm Al-Qura University for Applied Sciences,
Год журнала:
2025,
Номер
unknown
Опубликована: Март 3, 2025
Abstract
This
study
focused
on
the
design
and
stractural
characterization
of
two
new
transition
metal
complexes
derived
from
Tryptophan
(Trp)
2,2'-bipyridine
(Bip),
coordinated
with
Iron(III)
(FeTrpBip)
Cobalt(II)
(CoTrpBip)
ions.
Structural
elucidation
these
was
achieved
using
a
range
advanced
analytical
techniques.
Thermal
analysis
revealed
stability
decomposition
behaviors
complexes.
The
data
indicated
that
both
FeTrpBip
CoTrpBip
exhibit
octahedral
coordination
geometries,
structural
formulas
identified
as
[Fe(Trp)(Bip)(Cl)
2
]
[Co(Trp)(Bip)(Cl)(H
O)],
respectively.
To
support
experimental
data,
Density
Functional
Theory
(DFT)
calculations
had
been
performed.
These
confirmed
proposed
structures
provided
detailed
quantum
chemical
parameters,
including
HOMO–LUMO
energies,
molecular
orbitals,
electronic
distributions,
which
are
important
for
understanding
complexes'
reactivity.
Further,
extensive
in
vitro
biological
evaluations
assessed
antifungal
antibacterial
evaluation
synthesized
bioassays
demonstrated
displayed
significantly
enhanced
bioactivity
compared
to
free
ligands,
indicating
synergistic
effect
efficacy
ligands.
Molecular
docking
studies
were
subsequently
conducted
explore
mechanisms
action
at
level,
specifically
targeting
E.
coli
FabH–CoA
(PDB
ID:
1HNJ).
FabH
receptor,
essential
fatty
acid
biosynthesis,
chosen
evaluate
antimicrobial
potential
Docking
simulations
valuable
insights
into
binding
affinities,
interaction
key
amino
residues
involved
process.
results
highlight
significant
therapeutic
complexes,
positioning
them
promising
reagents
further
development
medical
science.
observed
effects
due
underscore
advance
therapies
address
challenges
associated
resistant
strains.
PLoS ONE,
Год журнала:
2025,
Номер
20(4), С. e0320841 - e0320841
Опубликована: Апрель 22, 2025
Pseudomonas
aeruginosa
(P.
aeruginosa)
,
a
very
resilient
pathogen,
demonstrates
diverse
array
of
virulence
factors,
the
expression
which
is
closely
linked
to
quorum
sensing(QS)
mechanism,
facilitates
cell-cell
interaction.
Quorum
sensing
(QS)
inhibition
promising
strategy
for
combating
bacterial
infections.
LasR,
transcriptional
factor
that
controls
mechanism
QS
in
P.
target
therapeutic
development,
because
lot
research
has
been
done
on
its
structure.
It
already
established
thiazoles
and
their
compounds
have
anti-QS
potential
against
P
aeruginosa.
The
study
aims
identify
new
LasR
inhibitors
(QSIs)
derived
from
novel
utilizing
structure-based
virtual
screening
technique
using
ZINC
database.
A
complete
set
800
molecules
(a
thiazole
derivative
library)
were
docked
inside
active
region
receptor
before
being
screened
pharmacokinetic
toxicology
studies.
Among
derivatives
examined,
D_152,
D_153,
L_331
selected
as
further
studied
obtain
crucial
understanding
binding
interactions
take
place
between
inhibitor
ligands
LasR.
findings
indicated
pharmacophoric
characteristics
D_152
comparable
those
reference
molecule
(TC).
Moreover,
molecular
docking
investigations
showed
compound
TC
both
fit
protein’s
area
well.
Furthermore,
D_152’s
amino
acid
interaction
graphs
with
CviR
are
nearly
identical.
ability
engage
site
through
dissolution
dimer
was
demonstrated
by
dynamics
modeling
tests
conducted
over
50
ns
time
span,
demonstrating
function
antagonist.
Additionally,
Density
Functional
Theory
(DFT)
order
determine
electron
density
molecule.
According
findings,
recently
produced
(D_152)
be
used
QSI
receptor,
would
speed
up
fight
pathogenicity
resistant
multiple
drugs.
Abstract
Three
N‐substituted
benzimidazole
cobalt(II)
complexes
have
been
synthesized
and
fully
characterized
by
elemental
analysis,
FT‐IR
spectroscopy,
X‐ray
crystallography.
The
crystal
packing
formation
features
were
studied
AIM
the
energy
nature
of
both
weak
noncovalent
interactions
in
metal–ligand
coordination
bonds
assessed.
These
N‐coordinated
screened
for
antimicrobial
activities
against
Gram‐negative
(
Escherichia
coli
,
Bacillus
subtilis
)
Gram‐positive
Enterococcus
durans
bacteria.
Minimal
inhibitory
concentrations
(MIC
=
6.2
mg/mL)
found
complex
cobalt
chloride
with
allylbenzimidazole
ligands
E.
.
Its
activity
is
several
times
higher
compared
to
reference
gentamicin.
Molecular
docking
made
it
possible
consider
binding
metal
vinyl‐,
allyl‐
styrylbenzimidazole
biological
targets
estimate
their
energy.
meanings
depend
on
protein
ligand
type,
reaches
8
kcal/mol.
