Chemical Physics Impact,
Journal Year:
2023,
Volume and Issue:
7, P. 100385 - 100385
Published: Nov. 21, 2023
The
inclusion
of
the
majority
heterocycle
fragments
in
pharmaceutical
arena
currently
on
drug
discovery,
combined
with
their
inherent
adaptability
and
distinctive
physicochemical
features,
has
established
them
as
true
pillars
therapeutic/medicinal
chemistry.
Besides
from
medications,
numerous
others
are
being
researched
for
potential
anti-carcinogenic
behavior.
In
this
current
study,
a
newly
synthesized
TTCPE
molecular
structure
carbinol
extract
Aeglemarmelos
leaves
been
confirmed
by
GC-MS
results,
structural
characteristics
reported.
quantum
chemical
simulated
calculations
were
employed
using
versatile
basis
set
-B3LYP/6-311++G(d,p)
approach.
optimized
minimum
energy
confirmation
was
carried
out
Potential
scan
(PES)
analysis
atom
numbering
scheme
discovered
strength
bond
parameters
compared
XRD
data.
Experimental
theoretical
spectral
characterizations
accomplished
vibrational
wavenumbers
provide
an
affordable
correlation
experimental
value.
UV–Vis
electronic
spectra
associated
gas
phase
various
solvent-liquid
phases
obtained
TD-SCF
methods.
high
stabilization
E(2)
value
is
128.06
kcal/mol
executed
NBO
method
along
lone
pair
interaction
types
header
composite.
MEP
map,
HOMO-LUMO-
intermolecular
charge
transfer
(ICT)
completed
different
solvents
corresponding
evaluated.
Fukui
function
describes
reactive
sites
that
investigated.
topological
LOL,
ELF,
RDG
performed.
five
principles
Lipinski
used
to
perform
drug-likeness
qualities.
Furthermore,
docking
technique
compare
ligand
several
protein
inhibitor
targets
(1H8X,
6R7T,
6DX5)
calculated.
As
result,
composite
identifies
alternative
anticancer
treatment
agent.
Molecular Physics,
Journal Year:
2023,
Volume and Issue:
122(6)
Published: Oct. 10, 2023
AbstractThe
present
work
deals
with
the
understanding
of
integrated
experimental
and
theoretical
study
molecular
structure
vibrational
spectra
N-allyl-N-ethylformamide
(NAEF).
Density
functional
theory
(DFT)
calculations
were
used
to
subject
molecule,
(NAEF),
utilising
B3LYP
method
basis
set
6-311++G
(d,p).
Geometrical
parameters
NAEF
computed
such
that
global
descriptors
reactive
sites
obtained.
Frontier's
analysis
orbital
energy
demonstrates
molecule's
charge
exchange
is
considerably
high.
Non-linear
optical
properties
(NAEF)
compared
standard
material
urea.
The
assignments
analysed
for
existence
probable
groups
tabulated.
thermodynamic
functions
at
different
temperatures
listed
accordingly.
NMR
spectroscopy
quantum
computational
chemistry
methods
have
been
employed
structures
NAEF.
Moreover,
techniques
as
topological
drug-likeness
utilised
determine
other
docking
could
residue
highest
score
(lowest
binding
energy)
most
non-covalent
interactions.KEYWORDS:
theorymolecular
dockingnatural
bond
orbitalchromatographyhyperpolarisability
CRediT
authorship
contribution
statementM.
Lawrence:
Conceptualisation,
Methodology,
Validation,
Formal
analysis,
Writing
–
original
draft,
review
&
editing,
Visualisation.
P.
Rajesh:
Investigation,
Supervision,
Project
administration,
editing.
M.
Vimala:
Software,
Resources,
R.
Girija:
Resources
writing.
S.
Sahaya
Jude
Dhas:
editing.Disclosure
statementNo
potential
conflict
interest
was
reported
by
author(s).Data
availability
statementData
will
be
made
available
on
request.
