The Royal Society of Chemistry eBooks,
Journal Year:
2022,
Volume and Issue:
unknown, P. 1 - 15
Published: Nov. 14, 2022
The
selected
research
papers
on
theoretical
aspects
of
nuclear
magnetic
shielding
published
from
1
January
to
31
December
2021
are
shortly
reviewed
in
this
chapter.
Among
the
reported
studies
mainly
density
functional
theory
(DFT)
predictions
for
free
molecules,
as
well
solution,
modeled
by
polarizable
continuum
model
(PCM).
calculations
solids
getting
more
common
period
time.
Due
their
relatively
high
computational
price,
number
ab
initio
and
high-level
calculated
shieldings
is
significantly
lower.
In
several
reports
results
additionally
improved
inclusion
zero-point
vibration
temperature
correction
(ZPVC
TC),
As
before,
most
have
been
performed
using
non-relativistic
approach.
Heliyon,
Journal Year:
2024,
Volume and Issue:
10(4), P. e26274 - e26274
Published: Feb. 1, 2024
Natural
traditional
medicine
extensively
uses
certain
terpenes
and
gives
plants
their
flavor,
aroma,
color.
Treatments
for
bacterial
infections,
malaria,
cardiovascular
disorders,
anti-inflammatory,
promote
circulation,
heal
wounds.
3,7-Dimethyl-1,6-octadien-3-ol
(Linalool)
is
a
naturally
occurring
monoterpene
alcohol
with
no
cycle
colorless
liquid.
Spectral
analysis
such
as
UV
absorption
spectra,
NMR
structure
determination,
IR
Raman
vibrational
analysis.
The
Quantum
mechanical
approach
DFT,
ELF,
LOL-promolecular
electron
density,
non-relaxed,
atomic
density
biomolecular
studies
molecular
dynamics
using
protein-ligand
complex
HIV-1
organism
(energy
minimization).
ADMET
the
usage
of
linalool
in
different
metabolism
Molecular
docking
binding
affinity,
its
reactive
site
estimation,
macromolecules
that
come
into
contact
protein
receptors
conclude
ligand
affinity
protein.
Chemical Physics Impact,
Journal Year:
2023,
Volume and Issue:
6, P. 100218 - 100218
Published: April 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.
