A
naturally
occurring
xanthone,
named
3,7-dihydroxy-1,2-dimethoxyxanthone
was
experimentally
and
computationally
investigated
for
its
anticancer
activity.
Single
crystal
X-ray
diffraction
(XRD)
analysis
revealed
that
the
compound
crystallises
in
triclinic
space
group
P1
with
a
=
7.0454(7),
b
7.5955(9),
c
12.3462(14)
Å,
𝛼
95.700(4),
β
𝛾
108.802(4)°,
Z
2.
Vibrational
frequencies
(IR,
UV
NMR),
electronic
properties,
chemical
reactivity
descriptors,
molecular
structure
of
were
by
DFT
calculations
using
Gaussian
09
package
at
B3LYP/6-311+G*
level
theory.
All
showed
correlations
to
experimental
data.
Analysis
descriptors
indicated
hard
electrophilic
molecule.
While
first
order
hyperpolarizability
value
indicative
good
nonlinear
optical
(NLO)
material
whose
stability
arising
from
hyperconjugative
interactions
charge
delocalisation
analysed
natural
bond
orbital
(NBO).
Thermodynamic
parameters
title
molecule
various
temperatures
are
presented.
The
docked
on
proteins
prostate,
cervical,
breast,
melanoma
cancer
cells,
results
comparable
binding
energies
standard
chemotherapeutic
agent,
doxorubicin
small
differences
range
0.2−0.7
kcal
mol−1.
Given
significant
potential
prostate
cervical
cell
lines,
dynamic
properties
bound
state
ligand
two
selected
further
examined
through
200
ns
Molecular
Dynamics
(MD)
simulation.
relatively
overall
higher
simulation
time
than
free
target.
these
findings
afterwards
confirmed
vitro
cytotoxic
activity
compound,
which
has
inhibiting
against
human
lines
IC50
values
9.55
9.19
µM,
respectively
comparison
drug,
additionally
demonstrated
innocuousness
towards
normal
kidney
lines.
