Research Square (Research Square),
Journal Year:
2022,
Volume and Issue:
unknown
Published: May 16, 2022
Abstract
Pollution
caused
by
the
release
of
toxic
heavy
metals
into
environment
industrial
and
farming
processes
has
been
regarded
as
a
major
problem
worldwide.
This
attracted
great
deal
attention
restoration
remediation.
Mercury
is
classified
metal
which
posed
significant
challenges
to
public
environmental
health.
To
date,
conventional
methods
for
mercury
detection
rely
on
expensive,
destructive,
complex,
highly
specialized
methods.
Evidently,
there
need
develop
systems
capable
easily
identifying
quantifying
within
environment.
In
this
way,
organic-based
colorimetric
chemosensors
are
gaining
increasing
popularity
due
their
high
sensitivity,
selectivity,
cost-effectiveness,
ease
design,
naked-eye,
on-site
ability.
The
formation
coumarin-azo
derivative
AD1
was
carried
out
diazotization
reaction
with
coumarin-amine
1c
N,N-dimethylaniline.
Sensor
displayed
remarkable
visual
colour
change
upon
addition
appreciable
selectivity
sensitivity.
limit
calculated
0.24
µM.
Additionally,
reversible
nature
allowed
construction
an
IMPLICATION
type
logic
gate
Molecular
Keypad
Lock.
Chemosensor
further
sensing
applications
in
real-world
water
samples
towards
assay
Herein,
we
describe
coumarin-derived
chemosensor
bearing
azo
(N
=
N)
functionality
quantitative
determination
Hg
2+
organic
aqueous
media.
SAR and QSAR in environmental research,
Journal Year:
2024,
Volume and Issue:
35(5), P. 411 - 432
Published: May 3, 2024
Phytochemicals
are
now
increasingly
exploited
as
remedial
agents
for
the
management
of
diabetes
due
to
side
effects
attributable
commercial
antidiabetic
agents.
This
study
investigated
structural
and
molecular
mechanisms
by
which
betulinic
acid
exhibits
its
effect
via
in
vitro
computational
techniques.
In
potential
was
analysed
on
α-amylase,
α-glucosidase,
pancreatic
lipase
α-chymotrypsin
inhibitory
assays.
Its
were
using
Density
Functional
Theory
(DFT)
analysis,
docking
dynamics
(MD)
simulation.
Betulinic
significantly
(p
<
0.05)
inhibited
enzymes
with
IC50
70.02
μg/mL,
0.27
1.70
μg/mL
8.44
respectively.
According
DFT
studies,
possesses
similar
reaction
gaseous
phase
water
close
values
observed
highest
occupied
orbital
(HOMO)
lowest
(LUMO)
chemical
descriptors.
The
dipole
moment
indicates
that
has
high
polarity.
Molecular
electrostatic
surface
revealed
electrophilic
nucleophilic
attack-prone
atoms
molecule.
dynamic
studies
a
stable
complex
between
α-chymotrypsin.
elucidated
potent
properties
revealing
conformational
mode
action
involved
onset
diabetes.
Journal of Molecular Modeling,
Journal Year:
2024,
Volume and Issue:
30(11)
Published: Oct. 15, 2024
The
2,4-dioxo-4-phenylbutanoic
acid
(DPBA)
is
a
subject
of
interest
in
pharmaceutical
research,
particularly
developing
new
drugs
targeting
viral
and
bacterial
infections.
Complexation
with
metal
ions
can
improve
the
stability
solubility
organic
compounds.
present
study
uses
quantum
chemical
calculations
to
explore
structural
electronic
results
arising
from
interaction
between
cation
(Fe
Heliyon,
Journal Year:
2023,
Volume and Issue:
9(12), P. e22187 - e22187
Published: Nov. 22, 2023
Amodiaquine
(AQ)
was
synthesized
by
a
condensation
reaction
and
characterized
experimental
FT-IR,
1H
13C
nuclear
magnetic
resonance
(NMR)
UV
spectroscopies.
In
the
present
work,
Density
Functional
Theory
(DFT)
calculations.The
structural
spectroscopic
(FT-IR,
NMR
UV)
data
of
amodiaquine
molecule
in
ground
state
have
been
investigated
using
(DFT).
The
calculations
performed
at
B3LYP
method
with
6–311++G(d,p)
6–311++G(2d,
p)
basis
sets
theory
level
were
performed,
first,
to
confirm
its
structure,
then
explain
reactive
nature
through
molecular
properties
such
as
natural
charges,
local
global
reactivity
descriptors
or
bond
orbital
(NBO).
Afterwards,
calculated
compared
results.
chemical
shifts
gauge-independent
atomic
(GIAO)
method,
while
electronic
UV–Vis
spectrum
is
predicted
time-dependent
density
functional
(TD-DFT).
Globally,
computerized
results
showed
good
agreement
close
similarity
values.
descriptors,
electrostatic
potential
(MEP),
(NBO)
title
insights
into
stability,
sites
on
molecule.The
energy
band
gap
(ELUMO-EHOMO)
value
AQ
found
be
4.09
eV
suggesting
that
it
could
considered
hard
high
supported
descriptors.
Molecular
(MEP)
analysis
revealed
heteroatoms
(oxygen
nitrogen)
most
putative
nucleophilic
when
hydrogen
atoms
which
they
are
linked
appear
electrophilic
sites.
use
non-linear
optical
(NLO)
material
thermodynamic
indicators
also
assessed.
Computational Chemistry,
Journal Year:
2022,
Volume and Issue:
10(04), P. 157 - 185
Published: Jan. 1, 2022
The
computational
modelling
supported
by
experimental
results
can
explain
the
molecular
structure,
vibrational
assignments,
reactive
sites
and
several
structural
properties.
In
this
context,
spectroscopic
(FT-IR,
FT-Raman
NMR)
analysis,
electronic
properties
(HOMO
LUMO
energies)
structure
of
pyrimethamine
(Pyr)
were
investigated
density
functional
theory
(DFT)
method
associated
with
three
levels
viz.,
B3LYP,
MN15
wB97XD
6-311++G(d,p)
def2TZVPP
as
basis
sets,
respectively
in
Gaussian
16
programs.
1H
13C
NMR
chemical
shifts
calculated
a
gauge-independent
atomic
orbital
(GIAO)
approach
also
applying
same
sets.
All
compared
theoretical
data.
Although
revealed
high
degrees
correlation
between
values
for
using
methods.
Furthermore,
natural
charges,
energy
band
gap
reactivity
determined,
while
frontier
(FMO)
electrostatic
potential
(MEP)
surfaces
plotted
to
nature
title
molecule.
