Integrated experimental and computational study of a fluorescent Schiff base: Synthesis, characterization, electronic structure properties, and biological potentials of (1E,1’E)-1,1’-(1,4-phenylene) bis(N-(2-chlorophenyl) methanimine) with a focus on molecular docking and dynamics simulation
Chemical Physics Impact,
Год журнала:
2023,
Номер
8, С. 100435 - 100435
Опубликована: Дек. 23, 2023
This
work
provides
a
thorough
characterization
of
Schiff
base
molecule
that
is
produced
when
terephthaldehyde
and
2-chloroaniline
are
combined.
A
variety
spectroscopic
methods,
including
FTIR,
UV-VIS,
1HNMR,
13CNMR,
used
to
reveal
the
compound's
spectral
characteristics.
It
was
remarkable
for
showing
strong
fluorescence
emission
at
340
nm,
suggesting
possible
uses
in
based
technology.
To
its
unique
qualities
added
amazing
thermal
resilience,
which
can
withstand
temperature
as
high
399°C
without
experiencing
any
noticeable
degradation.
Calculations
using
Density
Functional
Theory
(DFT)
provided
information
about
electronic
structure
by
revealing
an
energy
gap
1.74
eV.
The
superior
effectiveness
against
Candida
albicans
demonstrated
molecular
docking
antimicrobial
tests,
indicating
potential
drug.
An
insight
given
into
stability
biological
settings
dynamics
simulations,
shown
consistent
behaviour
protein-ligand
complex
complicated
environments.
has
have
favourable
safety
profile
on
in-silico
toxicity
tests.
suggests
compound
candidate
further
modification
pharmacological
applications.
makes
significant
contribution
area
innovative
combination
characterization,
structural
insights,
properties
considerations.
Язык: Английский
Regulating intermolecular hydrogen bonding to construct solvation-induced emission shift quinoline derivatives for real-time monitoring of water content in organic solvents
Talanta,
Год журнала:
2024,
Номер
280, С. 126720 - 126720
Опубликована: Авг. 19, 2024
Язык: Английский
Comprehensive analysis of (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (4CP4MPO): Synthesis, Spectroscopic, salvation electronic properties, electron-hole transition, topological, Hirshfeld surface and molecular docking analysis
Chemical Physics Impact,
Год журнала:
2023,
Номер
8, С. 100452 - 100452
Опубликована: Дек. 30, 2023
The
investigation
into
a
prospective
pharmaceutical
chalcone
derivative
employs
comprehensive
methodology,
integrating
theoretical
and
empirical
analyses.
Rigorous
scrutiny
of
the
compound's
distinct
attributes
is
conducted
through
FT-IR,
NMR
UV-Vis
spectroscopy.
Utilizing
Density
Functional
Theory
(DFT),
specifically
B3LYP/6–311++G(d,p),
yields
crucial
insights
potential
energy
surface,
molecular
structure
optimization,
vibrational
properties,
electronic
configuration
stability.
study
establishes
correlations
between
simulated
actual
spectra,
Frontier
Orbital
(FMOs)
explores
chemical
properties
electron-hole
excitation
across
various
solvents.
lowest
gaps
are
observed
in
UV-visible
HOMO-LUMO
analyses
for
solvent
effects
3.7
to
3.8
eV.
Intra-molecular
analysis
Natural
Bond
Orbitals
(NBO)
complemented
by
calculation
electrostatic
(MEP)
local
descriptors
like
Fukui
functions
(f+,
f−,
f0),
alongside
topological
Molecular
docking
performed
different
antifungal
protein
receptors
(6EYY,
3DD4,
7YQP
3WIX).
binding
energies
-8.89,
-7.95
-7.85
Kcal/mol
were
6EYY,
3DD4
7YQP.
This
facet
research
suggests
promising
applications
compound.
Язык: Английский
Quantum chemical calculations on cyclobutane coupling of 7–hydroxy–4–methyl coumarin
Optical and Quantum Electronics,
Год журнала:
2024,
Номер
56(9)
Опубликована: Авг. 27, 2024
Язык: Английский
Optical Materials enhancing the chemical reactivity characteristics of N-Benzyloxycarbonyl-L-phenylalanine: Spectroscopic, Electronic properties, Natural bond orbital, Stability, Electron-Hole, Topology and Molecular docking analyses
K Sowmiya,
R. Kanimozhi,
G.S. Uthayakumar
и другие.
Optical Materials,
Год журнала:
2024,
Номер
unknown, С. 116504 - 116504
Опубликована: Ноя. 1, 2024
Язык: Английский