New
cobalt(II),
copper(II),
and
zinc(II)
Schiff
metal
complexes
were
synthesized
by
the
condensation
reaction
of
4-nitrobenzene-1,2-diamine
with
3–4-(diethylamino)-2-hydroxybenzaldehyde.
Fourier
transform
infrared,
nuclear
magnetic
resonance,
ultraviolet–visible,
electron
paramagnetic
high-resolution
electrospray
ionization
mass
spectrometry
powder
X-ray
diffraction
used
to
characterize
H2L
its
complexes.
Conductance
measurements,
moment
estimation,
estimation
have
all
been
determined
discussed.
The
electrochemical
properties
compounds
discussed
using
cyclic
voltammetry.
molecular
structures
optimized
B3LYP
functional
6-31G
(d,p)
basis
set,
their
parameters
quantum
chemical
these
predicted
through
charge
distribution
orbital
analysis.
biological
compounds'
antioxidant,
antifungal,
antibacterial
activity
studied
Furthermore,
docked
HER2-associated
target
proteins
in
breast
cancer.
Polycyclic aromatic compounds,
Год журнала:
2023,
Номер
44(6), С. 3825 - 3859
Опубликована: Авг. 7, 2023
Abstract1-Piperoylpiperidine
(1-PIP)
was
crystallized
as
a
single
unit
by
slow
evaporation
process,
and
it
examined
using
XRD
FT-IR
spectroscopy.
The
centrosymmetric
monoclinic
structure
is
confirmed
XRD.
functional
groups
were
determined
experimental
range
from
4000
to
400
cm−1.
Density
theory
used
do
calculations
on
quantum
chemistry
B3LYP/6-311++G
(d,p)
theory.
vibrational
wavenumbers
calculated,
experimentally
obtained
assigned
compared.
molecule's
reactivity
kinetic
stability
are
revealed
via
molecular
orbital
research.
Mulliken
atomic
charge
distribution
electrostatic
potential
analyses
provide
additional
evidence
of
the
reactive
site.
electronic
spectrum
computed
through
TD-DFT
transition
attained
at
π→π*.
bioactivity
shown
natural
bond
analysis.
efficiency
contribution
interactions
between
various
atoms
evaluated
Hirshfeld
DPPH
assay
performed
access
antioxidant
ability
1-PIP.
disk
diffusion
test
exhibited
antibacterial
1-PIP
molecule.
safety
profile
physiochemical
pharmacokinetic
predictions.
In
silico
docking
evaluation
for
against
10
breast
cancer-aided
proteins
higher
binding
affinity
recorded
NAMPT,
which
further
investigated
dynamic
(MD)
simulation.
MD
simulation
time
period
50
ns
bounded
NAMPT
structure.Keywords:
1-Piperoylpiperidinebreast
cancerDFTADMETmolecular
AcknowledgmentsThe
authors
acknowledge
Dr.
S.
Athimoolam,
Department
Physics,
University
college
Engineering,
Nagercoil
helping
us
in
utilizing
Gaussian
09
Program.Author
contributionsThe
work
carried
out
collaboration
among
all
authors.
Conceptualization
T.K
A.B.S.
Crystallization
characterization
done
K.C
T.K.
Quantum
chemical
investigation
A.Z.
anti-bacterial,
antioxidant,
anti-cancer
activities
drug-likeness
K.C.,
A.Z
write-up
K.C,
Validation
manuscript
T.
K.
All
read
approved
final
manuscript.Disclosure
statementNo
conflict
interest
reported
authors.Additional
informationFundingThis
supported
Grant-aid
Biotechnology
(DBT)
(BT/PR44695/NER/95/1880/2021).
Chemical Physics Impact,
Год журнала:
2024,
Номер
8, С. 100481 - 100481
Опубликована: Янв. 22, 2024
Sitagliptin
is
a
medication
used
to
manage
type-2
diabetes.
The
present
study
investigates
the
experimental
and
theoretical
results
of
(SG).
Density
functional
theory
(DFT)
calculations
were
determine
optimized
parameters
at
B3LYP
/6-31++G(d,p)
basis
set.
In
addition
Time-dependent
DFT
compute
excited
states
SG
SG-Ag6
predict
UV
spectra.
electronic
properties
silver
nano
cages
containing
have
exhibited
notable
enhancement.
Natural
bond
orbital
(NBO)
analysis
was
also
charge
transfer
within
molecule
stabilization
energy.
Electronic
such
as
molecular
electrostatic
potential
(MEP),
frontier
(FMO)
investigated.
chemical
significance
has
been
discussed
using
electron
localization
function
(ELF)
local
locator
functions
(LOL)
with
contour
images.
appears
promise
treatment
for
chosen
inhibitors,
according
docking
binding
affinities
formation
significant
amount
hydrogen
bonds.
dynamics
simulations
performed
Gromacs
5.1.3
discussed.
Chemical Physics Impact,
Год журнала:
2024,
Номер
8, С. 100498 - 100498
Опубликована: Фев. 2, 2024
Glimepiride,
a
sulonylurea,
is
employed
to
treat
type
2
diabetes.
This
activity
discusses
the
indications,
mode
of
action,
and
precautions
glimepiride
as
diabetes
treatments.
In
this
study,
we
investigated
loading
Glimepiride
onto
Silver
Gold
nanocages
in
various
states
enhance
their
solubility
stability.
To
accomplish
this,
density
functional
theory
(DFT)
time-dependent
(TD-DFT)
models
were
employed,
utilizing
B3LYP
functional.
order
ascertain
primary
changes
resulting
from
interactions
between
silver
(Ag)
&
gold
(Au)
nanocages,
computational
analysis
was
conducted
determine
infrared
(IR)
spectra
ultraviolet
(UV)
absorption
spectra.
Geometrical
parameters
such
bond
length,
angle,
dihedral
angles
calculated
discussed.
By
examining
global
chemical
reactivity
descriptors
molecule,
most
important
electronic
characteristics
compounds
are
discovered.
The
present
study
has
examined
assessed
antimicrobial
properties
Glimepiride.
Spectroscopy Letters,
Год журнала:
2023,
Номер
56(9-10), С. 496 - 511
Опубликована: Окт. 27, 2023
The
derivatives
of
benzoic
acid,
a
claimed
anti-fungal
agent,
are
physiologically
active
components
vitamin
B-complex.
Signals
in
heavily
deshielded
area
is
found
using
nuclear
magnetic
resonance
analysis.
In
optimized
geometry,
the
result
reveals
that
nitrogen
and
oxygen
responsible
for
transfer
charge
within
ring
system
wherein
increases
bond
length.
Broadening
red
shifting,
which
from
vibrational
assignments,
show
strength
intermolecular
hydrogen
bonds.
Topological
analysis
like
atoms
molecules,
reduced
density
gradient
graph
demonstrates
favorable
findings
electron
localized
function
orbital
locator
helpful
when
site
displays
strong
distribution
electrons
as
having
presence
covalent
bond,
lone
pair
electrons,
or
shell
there.
Findings
vitro
tests
antimicrobial
activity
clearly
all
two
strains'
inhibition
both
rise
compound
concentrations
climb.
title
chemical
may
be
verified
to
block
pesticide
molecular
docking,
activity,
qualities
drug's
resemblance.
