Molecular Simulation,
Год журнала:
2024,
Номер
50(17-18), С. 1614 - 1630
Опубликована: Окт. 29, 2024
Alkaloids
represent
a
diverse
category
of
natural
compounds
with
noteworthy
pharmacological
and
therapeutic
applications.
Benzylisoquinoline
alkaloids
(BIAs)
are
distinguished
by
their
varied
structures
potential
medicinal
properties.
This
study
specifically
investigates
Norcinnamolaurine,
BIA
found
in
multiple
species
acknowledged
for
its
advantages.
In
the
current
investigation,
we
comprehensively
analyzed
encompassing
Frontier
Molecular
Orbital
studies,
vibrational
spectroscopy,
nonlinear
optical
properties,
bond
orbital
evaluations,
Fukui's
analysis.
Additionally,
executed
an
E-pharmacophore-based
screening
utilizing
AURKA-Norcinnamolaurine
complex.
The
generated
hypothesis
underwent
database
screening;
lead
from
Natural
Product
Drug
Bank
databases
exhibited
enhanced
binding
affinities
ranging
−8.602
to
−7.148
kcal/mol,
demonstrating
improved
interactions
within
AURKA
pocket.
Subsequently,
identified
were
subjected
further
analysis
via
MMGBSA,
DFT,
Dynamics
Simulations
(MDS).
Our
findings
indicate
that
Norcinnamolaurine
exhibits
superior
affinity
towards
target
protein.
Significant
outcomes
also
observed
FMO
studies.
Moreover,
MDS
revealed
resultant
complexes
maintained
relative
stability,
exhibiting
minimal
deviation
fluctuations.
stability
was
corroborated
through
additional
assessments
using
MMPBSA
PCA/FEL
methodologies.
Toxics,
Год журнала:
2024,
Номер
12(1), С. 43 - 43
Опубликована: Янв. 5, 2024
Per-
and
Polyfluoroalkyl
Substances
(PFAS)
bioaccumulate
in
the
human
body,
presenting
potential
health
risks
cellular
toxicity.
Their
transport
mechanisms
interactions
with
tissues
circulatory
system
require
further
investigation.
This
study
investigates
interaction
of
six
PFAS
Human
Serum
Albumin
(HSA)
using
multi-spectroscopy,
DFT
a
molecular
dynamics
approach.
Multi-spectral
analysis
shows
that
perfluorononanoic
acid
(PFNA)
has
best
binding
capabilities
HSA.
The
order
constants
(298
K)
is
as
follows:
"Perfluorononanoic
Acid
(PFNA,
7.81
×
10
Journal of King Saud University - Science,
Год журнала:
2024,
Номер
36(6), С. 103196 - 103196
Опубликована: Апрель 9, 2024
A
comprehensive
approach
encompassing
a
blend
of
spectral
techniques
and
Density
Functional
Theory
(DFT)
was
employed
to
elucidate
the
electronic,
vibrational,
structural,
nonlinear
optical
properties
2,3-dimethyl-N[2-(Hydroxy)benzylidene]
aniline
(DNHBA).
The
investigation
this
chemical
compound
involved
meticulous
examination
using
spectroscopic
(FTIR,
FT-Raman).
DFT
calculations
utilized
B3LYP
method
in
conjunction
with
6-311G
(d,
p)
basis
sets.
findings
were
substantiated
by
comparing
estimated
vibrational
frequencies
molecule
geometry
experimental
data.
Using
Time
Dependent
−Density
(TD-DFT)
calculate
energy
band
gap
at
different
solvents.
We
looked
into
frontier
molecular
orbitals
(FMO)
Molecular
electrostatic
potential
(MEP)
natural
bond
analysis
(NBO)
determine
compound's
kinetic
stability
reactivity.
Hirshfeld
surface
(HS)
calculated
O–H..O,
H-H
intermolecular
interaction
compound.
electron
density
distribution,
interactions,
excitation
within
title
are
illustrated
performing
topological
analyses
(RDG,
ELF
LOL)
Multiwfn
software.
In
addition
these
assessments,
dynamics
provides
an
understanding
system's
dynamic
development
over
predefined
duration
during
which
atoms
molecules
permitted
interact.
Utilizing
docking
allows
us
energize
atomic-level
interplay
between
small
proteins
binding
sites
target
proteins.
This
enhances
our
comprehension
vital
biochemical
processes
associated
behavior
molecule.
intricacy
hazards
drug
discovery
have
increased
dramatically,
leading
higher
research
costs.
