ChemistrySelect,
Год журнала:
2021,
Номер
6(4), С. 685 - 694
Опубликована: Янв. 25, 2021
Abstract
A
series
of
three
different
classes
benzothiazole
linked
1,2,3‐triazole
hybrid
molecules
with
varying
alkyl
spacers
(ethyl,
propyl,
and
butyl)
between
2‐hydroxyphenyl
benzothiazoles
1,2,3‐triazoles
are
efficiently
synthesized
under
CuAAC
condition.
All
compounds
satisfactorily
characterized
by
FTIR,
1
H‐NMR,
13
C‐NMR,
ESI‐MS
data
structures
some
were
finally
supported
single‐crystal
X‐ray
diffraction
data.
Most
the
exhibited
good
to
better
DNA
binding
property
(0.28×10
5
M
−1
2.91×10
)
well
drug‐like
properties.
Some
promising
showed
agreement
all
experimental
theoretical
computed
properties
(fluorescence
study,
binding,
molecular
docking,
DFT,
ADME
Predictions).
Catalysis Communications,
Год журнала:
2023,
Номер
176, С. 106629 - 106629
Опубликована: Фев. 23, 2023
The
demand
for
environmental
friendly
methodologies
had
shifted
the
approach
of
scientific
community
using
easy
and
green
reaction
conditions
instead
hazardous
harsh
conditions.
One
suggested
approaches,
use
catalyst
remained
prime
choice
free
reaction.
difficulty
in
separation
homogeneous
from
product
increased
attention
chemists
heterogeneous
catalysts.
present
review
summarizes
some
recent
important
developments
catalysis
"click
reaction"
obtaining
1,2,3-triazoles
via
Cu-catalyzed
1,3-dipolar
azide-alkyne
cycloaddition
(CuAAC).
A
vast
collection
papers
is
efficiently
grouped
into
two
significant
classes
to
increase
readability
language.
Firstly,
CuAAC
reactions,
secondly,
other
metal-catalyzed
(MAAC)
reactions
are
discussed.
further
sub-classes
Cu(I)-nanoparticle
catalyzed
(Cu-NPs-AAC)
simple
Cu(I)-catalyzed
(CuAAC)
reactions.
In
most
cases,
formation
1,4-disubstituted
1,2,3-triazoles,
as
reported,
was
conveniently
presented
with
help
colored
schemes.
Scientific Reports,
Год журнала:
2024,
Номер
14(1)
Опубликована: Март 23, 2024
Abstract
A
series
of
novel
1,2,3-triazole
and
chiral
Schiff
base
hybrids
2
–
6
were
synthesized
by
condensation
reaction
from
pre-prepared
parent
component
the
(1,2,3-triazole
1)
primary
amines
their
chemical
structure
confirmed
using
NMR
FTIR
spectroscopies,
CHN
elemental
analysis.
Compounds
1
evaluated
for
anticancer
activity
against
two
cancer
PC3
(prostate)
A375
(skin)
MRC-5
(healthy)
cell
lines
Almar
Blue
assay
method.
The
compounds
exhibited
significant
cytotoxicity
tested
lines.
Among
3
showed
very
good
inhibition
low
toxicity
healthy
All
high
binding
affinity
Androgen
receptor
modulators
(PDB
ID:
5t8e)
Human
MIA
1i1j)
inhibitors
compared
to
reference
drug
(cisplatin).
Structure
relationships
(SARs)
is
in
agreement
with
DFT
molecular
docking
studies.
desirable
physicochemical
properties
likeness.
New Journal of Chemistry,
Год журнала:
2023,
Номер
47(19), С. 9077 - 9086
Опубликована: Янв. 1, 2023
Two
libraries
of
antimicrobial
and
fluorescent
7-azaindole
N
-linked
benzyl/phenyl
1,2,3-triazole
hybrids
have
been
synthesized
via
Cu
(II)
catalyzed
click
reaction.
Molecular
docking,
ADME,
Molinspiration
DFT
studies
were
also
carried
out.
ChemistrySelect,
Год журнала:
2021,
Номер
6(14), С. 3468 - 3486
Опубликована: Апрель 14, 2021
The
highly
contagious
nature
of
Covid-19
attracted
us
to
this
challenging
area
research,
mainly
because
the
disease
is
spreading
very
fast
and
until
now,
no
effective
method
a
safe
treatment
or
vaccine
developed.
A
library
novel
1,2,3-triazoles
based
1,2,4-triazole,
1,3,4-oxadiazole
and/or
1,3,4-thiadiazole
scaffolds
were
designed
successfully
synthesized.
Different
spectroscopic
tools
efficiently
characterized
all
newly
synthesized
hybrid
molecules.
An
interesting
finding
that
some
compounds
revealed
two
isomeric
forms.
ratio
affected
by
size
attached
group
as
well
type
heteroatom
forming
side
ring
central
1,2,3-triazole
ring.
experimental
data
in
agreement
with
DFT
calculations
at
B3LYP
6-31G
(d,p)
regard
geometrical
conformation
prepared
compounds.
results
stability
one
form
over
other
range
0.057-0.161
Kcal
mol-1.
docking
study
was
performed
using
PyRx
AutoDockVina
investigate
activity
antiviral
agents.
Bond
affinity
scores
derivatives
detected
-6.0
-8.8
kcal/mol
showing
binding
active
sites
6LU7
protease
hence
could
be
anticipated
inhibit
enzyme.
Verification
Mpro
alignment
coronaviruses
substrate-binding
pockets
COVID-19
against
ligands.
As
per
these
results,
it
can
proposed
title
molecules
are
acceptable
candidates
for
possible
medicinal
Molecules,
Год журнала:
2022,
Номер
27(5), С. 1656 - 1656
Опубликована: Март 2, 2022
Polytopic
organic
ligands
with
hydrazone
moiety
are
at
the
forefront
of
new
drug
research
among
many
others
due
to
their
unique
and
versatile
functionality
ease
strategic
ligand
design.
Quantum
chemical
calculations
these
polyfunctional
can
be
carried
out
in
silico
determine
thermodynamic
parameters.
In
this
study
two
tritopic
dihydrazide
ligands,
N’2,
N’6-bis[(1E)-1-(thiophen-2-yl)
ethylidene]
pyridine-2,6-dicarbohydrazide
(L1)
N’6-bis[(1E)-1-(1H-pyrrol-2-yl)
(L2)
were
successfully
prepared
by
condensation
reaction
pyridine-2,6-dicarboxylic
hydrazide
2-acetylthiophene
2-acetylpyrrole.
The
FT-IR,
1H,
13C
NMR,
as
well
mass
spectra
both
L1
L2,
recorded
analyzed.
performed
DFT/B3LYP/cc-pvdz/6-311G+(d,p)
level
theory
molecular
geometry,
vibrational
frequencies,
properties
including
changes
∆H,
∆S,
∆G
for
ligands.
optimized
frequency
(1H
13C)
NMR
obtained
B3LYP/cc-pvdz/6-311G+(d,p)
showed
good
agreement
experimental
FT-IR
data.
Frontier
orbital
(FMO)
also
conducted
find
HOMO,
LUMO,
HOMO–LUMO
gaps
synthesized
compounds.
To
investigate
biological
activities
L2
tested
using
vitro
bioassays
against
some
Gram-negative
Gram-positive
bacteria
fungus
strains.
addition,
docking
was
used
behavior
tyrosinase
from
Bacillus
megaterium.
outcomes
revealed
that
suppress
microbial
growth
fungi
variable
potency.
antibacterial
activity
results
demonstrated
compound
potentially
effective
megaterium
inhibition
zones
12
mm
while
binding
energies
−7.7
−8.8
kcal
mol−1,
respectively,
