The Chemical Record,
Год журнала:
2024,
Номер
unknown
Опубликована: Сен. 6, 2024
Abstract
Polycyclic
heterocycles
are
the
most
common
and
critical
structural
motifs
found
in
a
variety
of
natural
products,
medicines,
fertilizers,
advanced
materials.
Because
their
widespread
use
biologically
active
compounds
material
chemistry,
functionalised
dibenzo
heterocyclic
compounds,
especially
dibenzofuran,
dibenzothiophene,
carbazole
derivatives,
garnered
much
attention
over
time.
Scientists
interested
elucidating
more
efficient
techniques
for
developing
these
industrially
essential
compounds.
Dibenzo‐fused
can
rapidly
be
synthesised
using
highly
transition
metal‐catalysed
strategies
as
well
by
economic
metal‐free
reaction
conditions.
This
review
includes
detailed
overview
recent
significant
synthetic
techniques,
both
metal‐free,
to
produce
medicinally
important
dibenzo‐fused
heterocycles.
Heliyon,
Год журнала:
2024,
Номер
10(9), С. e29566 - e29566
Опубликована: Апрель 16, 2024
The
newly
synthesized
imidazole
derivative
namely,
4,5-bis[(E)-2-phenylethenyl]-1H,1'H-2,2'-biimidazole
(KA1),
was
studied
for
its
molecular
geometry,
docking
studies,
spectral
analysis
and
density
functional
theory
(DFT)
studies.
Experimental
vibrational
frequencies
were
compared
with
scaled
ones.
reactivity
sites
determined
using
average
localized
ionization
(ALIE),
electron
function
(ELF),
orbital
locator
(LOL),
reduced
gradient
(RDG),
Fukui
functions
frontier
(FMO).
Due
to
the
solvent
effect,
a
lower
gas
phase
energy
gap
observed.
Through
utilization
of
noncovalent
interaction
(NCI)
method,
hydrogen
bond
interaction,
steric
effect
Vander
Walls
investigated.
Molecular
simulations
employed
determine
specific
atom
inside
molecules
that
exhibits
preference
binding
protein.
parameters
electrostatic
potential
(MESP)
global
descriptors
also
determined.
thermodynamic
characteristics
through
calculations
employing
B3LYP/cc-pVDZ
basis
set.
Antimicrobial
activity
carried
out
five
different
microorganisms
like
Results in Chemistry,
Год журнала:
2023,
Номер
5, С. 100819 - 100819
Опубликована: Янв. 1, 2023
The
compound
was
synthesized
and
characterized
with
Infrared,
UV,
NMR
studies.
present
work
is
theoretically
investigated
using
WB97XD/aug-cc-pVTZ
basis
set.
DFT
used
to
define
the
molecular
structure
geometry
of
compound.
shows
a
good
fluorescence
spectrum,
observed
spectrum
peak
419
nm.
To
identify
primary
binding
sites
weak
interactions,
Multiwfn-3.8
subjected
topological
analysis,
including
electron
localized
function,
orbital
locator,
average
ionization
energy,
reduced
density
gradient.
UV–Visible
analyzed
TD-SCF
method.
measure
HOMO-LUMO,
electrostatic
potential,
natural
population
Mulliken
nonlinear
optical.
HOMO-LUMO
energy
gap
2.71
eV.
determine
whether
PFOT
molecule
has
potential
become
drug,
pharmacological
investigation
performed
Swiss-ADME.
docking
study
done
against
2QFA
protein
Auto-dock.
In
lowest
−4.45
kcal/mol.
Polycyclic aromatic compounds,
Год журнала:
2023,
Номер
44(7), С. 4388 - 4415
Опубликована: Авг. 25, 2023
AbstractThe
B3LYP/cc-pVDZ
basis
set
was
used
to
optimize
the
best
results
of
Pacritinib
whose
systematic
name
is
(E)-
44-(2-(pyrrolidin-1-yl)
ethoxy)
−6,11-
dioxa-3-
aza-2(4,2)-
pyrimidine
−1,4
(1,3)-dibenzenacyclododecaphan-8-ene
(MJ).
The
NBO
analysis
confirm
highest
stabilization
energy
55.36
kcal/mol,
from
bonding
LP
(1)–N13
anti-bonding
π*(N10
-
C11).
ELF,
LOL,
ALIE,
and
RDG,
done
by
using
Multiwfn
software,
confirms
localization
delocalization
electrons.
thermodynamical
properties
electron
density
were
calculated
with
help
Gaussian-16w
software.
Analyses
NLO
parameters,
MEP,
UV-vis,
HOMO-LUMO
performed
five
different
solvents
(chloroform,
water,
acetonitrile,
ethanol
DMSO).
Docking
study
done,
against
5C5S
protein
we
identify
protein-ligand
interaction,
binding
score
−6.64
kcal/mol.Keywords:
DFTsolvent
effectdockingtopological
analysisNBO
AcknowledgmentsThe
authors
extend
their
appreciation
Deanship
Scientific
Research
at
King
Khalid
University
for
funding
this
work
through
large
group
Project
under
grant
number
(RGP2/413/44).Disclosure
statementNo
potential
conflict
interest
reported
author(s).
Arabian Journal of Chemistry,
Год журнала:
2024,
Номер
17(9), С. 105850 - 105850
Опубликована: Июнь 6, 2024
Grain
of
high
yield
and
quality
is
needed
worldwide
due
to
the
needs
a
rapidly
increasing
human
population.
However,
diseases
caused
by
some
stubborn
types
phytopathogenic
bacteria
can
limit
health
yields
crops.
Even
worse,
conventional
commercial
bactericides
have
limited
efficacy
against
such
diseases.
Therefore,
exploring
efficacious
bactericidal
alternatives
urgently
needed.
In
this
work,
new
type
3-(piperazin-1-yl)propan-2-ol
modified
carbazole
derivatives
was
synthesized
assessed
for
their
activity.
Among
them,
compound
B16
optimal
active
molecule,
giving
EC50
values
3.11
(Xanthomonas
oryzae
pv.
oryzae),
3.20
axonopodis
citri)
3.54
μg/mL
(Pseudomonas
syringae
actinidiae).
Pot
experiments
revealed
be
able
control
rice
bacterial
leaf
blight.
Some
biochemical
assays
illustrated
that
our
designed
compounds
could
destroy
integrality
cell
membranes
thereby
leading
leaking
intracellular
protein.
These
findings
may
regard
as
reference
design
novel
membrane-targeting
antimicrobial
agents
managing
plant
