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.
Bulletin of the Chemical Society of Ethiopia,
Год журнала:
2024,
Номер
38(2), С. 397 - 416
Опубликована: Янв. 23, 2024
The
primary
objective
of
the
current
framework
was
to
synthesize
novel
mononuclear
1:1:1
complexes
involving
FeLG,
CoLG,
NiLG,
CuLG,
and
ZnLG,
where
ligand
(L)
is
identified
as
4-[(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)hydrazono]methylphenyl-4-methylbenzenesulfonate,
glycine
(G)
serves
co-ligand.
Comprehensive
characterization
investigated
achieved
through
various
analytical
techniques,
including
FTIR,
UV-Vis
spectroscopy,
elemental
analysis,
mass
spectra,
magnetic
susceptibility
measurements,
molar
conductivity
assessments,
thermogravimetric
analysis
(TGA).
determination
stoichiometry
performed
employing
ratio
technique,
revealing
octahedral
geometry
inherent
in
isolated
metal
complexes.
Employing
a
density
functional
theory
(DFT)
approach,
molecular
structures
designated
compounds
were
theoretically
elevated,
quantum
chemical
descriptors
derived
provide
deeper
insight
into
their
electronic
properties.
Furthermore,
inhibitory
potential
these
against
fungal
strains
pathogenic
bacteria
prevalent
Arab
environment
evaluated
using
disc
diffusion
method,
emphasizing
role
combating
diseases
affecting
humans,
animals,
plants.
Notably,
exhibited
superior
antibacterial
activity,
evidenced
by
higher
activity
index.
Molecular
docking
investigations
conducted
ascertain
effects
on
1FJ4
protein,
with
ZnLG
emerging
compound
highest
binding
affinity.
These
results
suggest
promising
candidacy
antimicrobial
agents,
particularly
context
bacterial
infections.
KEY
WORDS:
Complexes,
Antimicrobial,
DFT,
Schiff
base,
docking
Bull.
Chem.
Soc.
Ethiop.
2024,
38(2),
397-416.
DOI:
https://dx.doi.org/10.4314/bcse.v38i2.9
Abstract
The
structural
and
electronic
behavior
of
thiosemicarbazone
(TSC)-based
metal
complexes
Mn
(II),
Fe
Ni
(II)
have
been
investigated.
synthesized
were
characterized
using
elemental
analysis,
magnetic
susceptibility,
molar
conductivity,
FTIR,
UV–Vis
spectroscopy,
the
computational
path
helped
with
further
investigation.
solubility
test
on
TSC
its
revealed
their
in
most
organic
solvents.
DFT
analysis
was
performed,
quantum
reactivity
parameters
octahedral
optimized
calculated
to
describe
via
stability
states
complexes.
FMOs
map
generated
confirm
similar
findings
MEP
applied
elaborate
important
electrophilic
nucleophilic
sites
studied
surfaces.
Also,
other
topological
analyses
such
as
electron
localization
function
reduced
density
gradient,
establish
favorable
noncovalent
interactions,
studied.
In
silico
molecular
docking
approach
against
gram-positive
bacteria
Bacillus
cereus
predict
potent
inhibition
summarized
prediction
interactive
[NiL
2
Cl
],
then
[FeL
]
confirmed
by
binding
energy
values
(−
7.1
kacl/mol
−
6.4
kacl/mol,
respectively).
Another
results,
(
S
.
aureus
),
estimated
results
experimental
finding,
where
[MnL
9.2
kcal/mol)
is
more
effective
predicted
antibacterial
inhibitor.
Fluorescence
microscopy
used
examine
bacterial
biofilm,
DPPH
assay
measure
antioxidant
activity,
followed
an
understanding
current
toward
free
radicals’
removal.
observed
less
aggregated
strains
covered
leading
dense
biofilm
covering.
Bulletin of the Chemical Society of Ethiopia,
Год журнала:
2024,
Номер
38(3), С. 765 - 774
Опубликована: Март 12, 2024
In
the
present
work,
novel
series
of
Schiff
base
2-7
were
synthesized
via
treatment
p-tosyloxy
benzaldehyde
with
some
indole
and
quinoxaline
derivatives
in
ethanol
under
reflux.
All
product
structures
verified
using
elemental
analysis
spectroscopic
investigations,
including
13C
NMR,
1H
IR.
Our
research
was
conducted
on
insecticidal
activity,
biological
effects
recently
bases
S.
frugiperda.
The
results
showed
that
compound
5
most
active
insecticide,
nearly
surpassing
methomyl
as
a
reference,
LC50
values
46.35
mg/L
for
second-instar
larvae
97.37
fourth-instar
larvae.
This
opened
up
new
avenues
search
class
insecticide.
KEY
WORDS:
bases,
Spodoptera
frugiperda,
Insecticidal
Biological
aspects,
Toxicity
Bull.
Chem.
Soc.
Ethiop.
2024,
38(3),
765-774.
DOI:
https://dx.doi.org/10.4314/bcse.v38i3.17
