Chemical Physics Impact,
Год журнала:
2024,
Номер
8, С. 100497 - 100497
Опубликована: Янв. 26, 2024
The
present
work
focused
on
molecular
structure
and
various
spectroscopic
studies
of
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]
acetic
acid
is
also
called
as
Ethacrynic
(EA).
B3LYP/6-311G(d,p)
level
theory
was
adopted
to
compute
the
geometry
(monomer
dimer)
for
EA
molecule,
computed
geometrical
parameters
are
well
coincided
with
related
XRD
data.
Natural
Bond
Orbital
(NBO)
calculated
find
donor-acceptor
interaction.
vibrational
modes
molecule
by
method
assignments
were
carried
out
finding
Potential
Energy
Distribution
(PED)
using
VEDA
software.
deviation
in
wavenumber
O-H
vibrations
(in
COOH)
group
evident
intermolecular
hydrogen
bond
interaction
possible
between
nearby
molecules.
Gauge
Independent
Atomic
(GIAO)
used
1H
13C
NMR
chemical
shift
correlated
recorded
spectrum.
Time-Dependent
density
functional
(TD-DFT)
determine
electronic
parameters.
intra,
inter
non
covalent
interactions
examined
Atoms
Molecules
(AIM),
ELF,
LOL
RDG
analysis.
From
AIM
analysis
form
C-H…...Cl
energies
1.2863
1.1922
Kcal/mol
both
monomer
dimer
determined.
Mulliken
atomic
charge
electronegativity
equalization
transfer
system.
Fukui
function
identify
electrophilic
nucleophilic
attack
molecule.
Thermal
(DTA)
thermogravimetric
(TG)
analyses
thermal
behavior
compound
which
denote
dissociate
around
122.5°C.
thermodynamic
different
temperature
method.
monitor
antibacterial
activity
agar
diffusion
Molecular
docking
Autodock
software
protein
inhibit
thyroid
breast
cancer
show
binding
-4.79
-3.99
Kcal/mol.
Chemical Physics Impact,
Год журнала:
2024,
Номер
8, С. 100482 - 100482
Опубликована: Янв. 22, 2024
The
published
molecule
(S)-3-Benzyl-5-(phenylselanyl)-6-(p-tolyl)-3,4-dihydropyran-2-one
(3B6PL)
was
selected
for
the
identification
of
anticancer
properties,
and
computational
calculations
were
employed
using
density
function
theory
(DFT)
with
B3LYP/6-311++G
(d,p)
basis
set
to
validate
proposed
molecular
structure
features
by
theoretical
calculations.
Herein,
FT-IR,
UV-800,
1H
NMR,
13C
NMR
analytical
techniques
used
characterization
molecule.
In
characteristic
frequencies
compared
an
appropriate
scaling
factor
(0.961)
potential
energy
distribution
(PED)
simulated
spectra
3B6PL.
Moreover,
UV-800
spectral
data
validated
NBO
that
demonstrated
charge
transfer
in
molecules
exhibits
a
prominent
second-order
perturbation
energy,
E(2)
value
is
309.85
kcal/mol.
HOMO-LUMO,
Molecular
electrostatic
(MEP)
both
find
molecule's
electrical
as
well
its
softness,
hardness,
overall
stability.
To
understand
reactive
locations
molecule,
fukui
functions
have
been
employed.
exceptional
NLO
(non-linear
optical)
characteristics
demonstrated,
intermolecular
interactions
evaluated
Hirshfeld
surface
well.
On
contrary,
druglikeness
under
Lipinski's
rule
five
ADME/T
studies.
In-silico
analysis
docking
also
against
kinase
insert
domain
receptors
VEGFR
showed
binding
affinities
-6.3
kcal/mol
VEGFR-ligand
complex
preliminary
investigation.
Therefore,
this
compound
could
be
in-vitro
in-vivo
analyses
out
cytotoxicity
derivatized
enhance
potent
properties.
Chemical Physics Impact,
Год журнала:
2024,
Номер
8, С. 100495 - 100495
Опубликована: Янв. 26, 2024
The
current
study
focuses
on
the
combined
experimental
and
theoretical
FT-IR
FT-Raman
spectra
of
1-carboxy-4-ethoxybenzene
(1C4EB),
to
obtain
vibrational
frequencies
optimal
geometrical
parameters
by
HF
DFT.
For
1C4EB,
kind
intramolecular
interactions
their
stabilization
were
performed
Natural
Bond
Orbital
analysis.
Nonlinear
optical
p
properties
conclusive
evidence
for
ICT
also
analyzed.
electronic
energies
absorption
in
different
mediums
determined.
Furthermore,
Mulliken
charges
distribution,
molecular
electrostatic
potential
maps,
condensed
Fukui
function
thermodynamic
calculated.
topological
IRI
analyzed
with
Multiwfn
program.
In
docking,
target
proteins
4ULE
2EEP
used
investigate
sugar
phosphatase
Prolyl
aminopeptidase
inhibitor
properties.
least
binding
energy
-6.7
kcal/mol
is
observed
selected
protein
4ULE.
dynamics
complex
between
–
ligand,
free
calculated
Poisson-Boltzmann
surface
area
method.
Chemical Physics Impact,
Год журнала:
2023,
Номер
8, С. 100392 - 100392
Опубликована: Ноя. 25, 2023
The
present
research
is
a
theoretical
examination
of
6-methoxyisoquinoline
implementing
Density
Functional
Theory
quantum
mechanical
approach.
Structural
optimization
was
performed
to
achieve
stable
molecular
structure
with
the
least
amount
energy.
Several
protic
and
aprotic
solvent
interactions
were
using
IEF
polarization
continuum
model
examine
reactivity
stability
molecules.
Molecular
solvents
investigated
UV-Visible,
HOMO-LUMO,
MEP,
NBO,
NLO
properties,
which
shows
some
changes
in
compound
activity
at
phases
against
gas
phase.
interaction
π*C1–N2
π*C5
-
C10
higher
stabilising
DMSO
exhibits
very
low
band
gap
energy,
favors
molecule's
high
stability.
reactivity,
interactions,
optical
behavior
all
readily
apparent.
chemical
found
good
water.
percentage
PED
contributions
evaluated
for
each
mode
vibrations
vibrational
spectral
investigation.
Topological
surface
analysis
used
better
understanding
electron
density,
reactive
center,
steric
effect.
ELF,
LOL,
RDG
generated
compounds
different
solvents.
distance
transition
overlapping
hole
calculated
analysis.
Pharmacological
assessments
include
drug
likeness,
ADME,
toxicity,
pre-ADMET
online
tool,
supports
biological
capability
compound.
Finally,
docking
anti-tubercular
protein
performed,
Ramachandran
plot
chosen
shown
explore
Chemical Physics Impact,
Год журнала:
2023,
Номер
6, С. 100218 - 100218
Опубликована: Апрель 28, 2023
This
study
examine
the
experimental
and
computational
properties
of
3-(5‑chloro-benzofuran-3-ylmethyl)-5-(4‑methoxy-phenyl)-4H-[1,2,4]
triazole
(CBT)
based
on
density
functional
theory
(DFT).
All
calculations
for
investigated
structure
were
carried
out
at
theoretical
level
B3LYP/6–311++G
(d,
p).
The
infrared
spectra
molecule
investigated,
complete
vibrational
assignments
performed
basis
potential
energy
distribution
(PED)
modes,
Additionally,
these
compounds'
solvatochromic
behavior
has
been
inspected,
values
excited-state
dipole
moment
are
higher
than
ground
state
CBT
it
is
more
polar
in
excited
state.
Along
with
studies,
we
have
also
conducted
electronic
characteristics.
gap
was
computed
from
Frontier
Molecular
Orbital
(FMO)
observed
4.91
eV
Electrostatic
Potential
(MEP)
gives
information
about
charge
molecule,
Fukui
function
analyses
supported
to
find
molecule.
Drug
likeness
studies
shows
that,
HBA
HBD
results
4
1,
respectively
agreed
standard
values.
docking
analysis
against
inflammation
species
such
as
COX-2,
α-Glucosidase,
p38α
MAP
kinase,
EGFR
CBT.
These
show
good
inhibitory
activity
COX-2
receptor.
Chemical Physics Impact,
Год журнала:
2024,
Номер
8, С. 100539 - 100539
Опубликована: Фев. 20, 2024
N-[2-(7-methoxynaphthalen-1-yl)
ethyl]
acetamide
(AGL),
a
potentially
antidepressant
chemical
molecule,
was
examined
through
quantum
computational
investigations
and
assessed
using
theoretical
DFT
analysis.
The
different
functional
groups
are
identified
FT-IR
analysis
these
results
contrasted
against
the
simulated
spectra.
modes
of
oscillations
were
analysed
theoretically.
HOMO-LUMO
band
gap
energy
determined
for
both
gaseous
solvent
phases
(water,
methanol,
ethanol,
DMSO).
Molecular
Electrostatic
Potential
predictions
done
to
analyse
electrophilic
nucleophilic
centres.
UV-Vis
spectra
is
performed
title
compound
in
various
solvent.
Fukui
function,
Mulliken
charges,
ELF,
LOL,
RDG
also
Additionally,
molecular
docking
studies
explored,
hydrogen
bond
length
binding
determined.
bioactivity
recognised
by
present
studies.
