Journal of Biomolecular Structure and Dynamics,
Journal Year:
2023,
Volume and Issue:
42(23), P. 13100 - 13113
Published: Nov. 3, 2023
In
this
study,
new
Schiff
base
compounds
(SB-F-OH,
SB-Cl-OH
and
SB-Br-OH)
were
derived
from
chalcone-derived
amine
containing
halogen
groups
4-hydroxybenzaldehyde.
Also,
their
phthalonitrile
(SB-F-CN,
SB-Cl-CN
SB-Br-CN)
have
been
synthesized.
The
structures
of
these
elucidated
by
NMR,
FT-IR
Mass
spectroscopic
methods.
quantum
chemical
parameters
calculated
at
B3LYP/6–31++g(d,p),
HF/6–31++g(d,p)
M062X/6–31++g(d,p)
levels.
As
the
biological
application
synthesized
compounds,
(i)
inhibition
properties
on
Acetylcholinesterase
(AChE)
Butyrylcholinesterase
(BChE)
metabolic
enzymes
investigated,
potential
anticancer
activities
against
neuroblastoma
(NB;
SH-SY5Y)
healthy
fibroblast
(NIH-3T3)
cell
lines
determined
in
vitro
assays.
All
showed
nanomolar
level
with
Ki
values
range
97.86
±
30.51–516.82
31.42
nM
for
AChE,
33.21
4.45–78.50
8.91
BChE,
respectively.
It
has
that
all
tested
a
remarkable
cytotoxic
effect
SH-SY5Y,
IC50
significantly
lower
than
NIH-3T3
cells.
lowest
value
was
observed
(7.48
0.86
µM)
(7.31
0.69
µM).
molecular
docking
molecules
also
investigated
using
crystal
structure
AChE
enzyme
protein
(PDB
ID:
4M0E),
BChE
6R6V)
SH-SY5Y
cancer
2F3F,
3PBL
5WIV).
ADME
investigated.
MM/GBSA
method
is
binding
free
energy.
Afterwards,
ADME/T
analysis
performed
to
examine
some
molecules.
Applied Organometallic Chemistry,
Journal Year:
2025,
Volume and Issue:
39(4)
Published: March 5, 2025
ABSTRACT
In
this
study,
axially
substituted
silicon
(IV)
phthalocyanine
complexes
containing
pyrimidine‐substituted
Schiff
bases
were
synthesized
and
characterized.
The
(
Pyr‐1
Pyr‐2
)
through
a
condensation
reaction
between
pyrimidine
derivatives
appropriate
aldehydes,
followed
by
their
coordination
with
to
form
the
corresponding
Pyr‐1‐SiPc
Pyr‐2‐SiPc
).
subsequently
tested
in
vivo
for
inhibitory
effect
on
enzymes
acetylcholinesterase
(AChE)
butyrylcholinesterase
(BChE).
A
substantial
number
of
these
compounds
exhibited
pronounced
activity
against
both
enzymes.
Notably,
among
phthalocyanines
precursor
compounds,
most
intriguing
identified
as
submicromolar
selective
inhibitors
AChE
BChE,
IC
50
values
4.26
μM
6.46
μM,
respectively.
ChemistrySelect,
Journal Year:
2023,
Volume and Issue:
8(9)
Published: March 2, 2023
Abstract
In
this
study,
we
synthesised
a
series
of
novel
1,
3‐oxazepine
and
characterized
by
FT‐IR,
1
HNMR
13
CNMR
spectral
studies.
Docking
studies
are
carried
out
for
the
compound
using
five
different
proteins
(PDB
Code:
1HNY,
1VMP,
3A4A,
6W63
7JRN)
it
proved
that
all
compounds
having
better
binding
affinity
in
anti‐oxidant
(3A4A)
proteins.
Based
on
docking
result
newly
screened
their
antioxidant
activity.
The
showed
good
activity
towards
compared
with
standard.
Furthermore,
SwissADME
online
application
is
used
to
analyses
physiochemical
pharmacokinetic
features
compounds.
Applied Organometallic Chemistry,
Journal Year:
2023,
Volume and Issue:
37(8)
Published: June 28, 2023
Herein,
Cu
(II),
Zn
and
Cd
(II)
complexes,
[DEP(M)X
2
]
,
encompassing
the
pyridine‐derived
Schiff‐base
ligand
DEP
where
is
(
E
)‐
N,N
‐diethyl‐2‐([pyridine‐2‐ylmethylene]amino)ethane‐1‐amine,
are
synthesized.
X‐ray
diffraction
studies
reveal
distorted
square
pyramidal
geometries
for
whereas
geometry
of
[DEP
(Zn)Cl
can
best
be
described
as
trigonal
bipyramidal.
The
antibacterial
potential
its
complexes
were
evaluated
against
four
bacterial
strains:
Salmonella
typhi
Escherichia
coli
Staphylococcus
aureus
Pseudomonas
aeruginosa
;
five
fungal
Candida
glabrata
albicans
Microsporum
canis
Fusarium
solani
Aspergillus
flavus
Leishmania
major
protozoan.
Complexes
exhibited
superior
bactericidal,
fungicidal,
leishmanicidal
inhibition
all
tested
microbes
compared
with
free
ligand.
preliminary
cytotoxic
activity
on
breast
colon
carcinoma
cells,
that
is,
MCF‐7cell
line
HCT‐116
cell
line,
respectively,
revealed
studied
showed
high
cytotoxicity
).
Among
(Cd)Br
an
excellent
inhibitory
profile,
confirmed
by
docking
study.
molecular
a
good
correlation
between
biological
activities
synthesized
metal
studies.
We
have
confidence
in
contribution
these
toward
design
new
metal‐derived
candidates
treat
infectious
diseases.
