Abstract
In
the
discovery
of
antiviral
drugs,
targeting
3‐chymotrypsin‐like
cysteine
protease
(3CLpro)
severe
acute
respiratory
syndrome
coronavirus
2
(SARS‐CoV‐2)
is
advantageous
for
developing
a
broad‐spectrum
agent
treatment
coronaviruses
and
other
viruses,
such
as
rhinoviruses.
The
promising
biological
activities
linear
furanocoumarins
reported
in
literature,
addition
to
their
quantum
electronic
properties,
led
silico
study
these
compounds.
Analysis
chemical
reactivity
descriptors
3‐methoxypsoralen
(
1
)
3,5‐dimethoxypsoralen
using
DFT
ab
initio
Hartree–Fock
(HF)
methods
indicates
that
compounds
are
more
water‐soluble,
which
favorable
characteristic
clinical
applications.
Vibrational
spectroscopy
data
also
presented.
Molecular
docking
results
revealed
strongly
bind
3CLpro
with
relative
affinities
−5.5
−5.6
kcal
mol
−1
,
respectively.
They
were
docked
against
human
rhinovirus
HRV3C
main
protease,
−8.4
−7.3
SAR and QSAR in environmental research,
Год журнала:
2024,
Номер
35(5), С. 411 - 432
Опубликована: Май 3, 2024
Phytochemicals
are
now
increasingly
exploited
as
remedial
agents
for
the
management
of
diabetes
due
to
side
effects
attributable
commercial
antidiabetic
agents.
This
study
investigated
structural
and
molecular
mechanisms
by
which
betulinic
acid
exhibits
its
effect
via
in
vitro
computational
techniques.
In
potential
was
analysed
on
α-amylase,
α-glucosidase,
pancreatic
lipase
α-chymotrypsin
inhibitory
assays.
Its
were
using
Density
Functional
Theory
(DFT)
analysis,
docking
dynamics
(MD)
simulation.
Betulinic
significantly
(p
<
0.05)
inhibited
enzymes
with
IC50
70.02
μg/mL,
0.27
1.70
μg/mL
8.44
respectively.
According
DFT
studies,
possesses
similar
reaction
gaseous
phase
water
close
values
observed
highest
occupied
orbital
(HOMO)
lowest
(LUMO)
chemical
descriptors.
The
dipole
moment
indicates
that
has
high
polarity.
Molecular
electrostatic
surface
revealed
electrophilic
nucleophilic
attack-prone
atoms
molecule.
dynamic
studies
a
stable
complex
between
α-chymotrypsin.
elucidated
potent
properties
revealing
conformational
mode
action
involved
onset
diabetes.
Journal of Computational Biophysics and Chemistry,
Год журнала:
2023,
Номер
22(07), С. 845 - 862
Опубликована: Июль 28, 2023
Effluents
from
dyeing
companies
are
a
major
polluter
of
the
environment
and
water
bodies.
An
estimated
70
tons
dye
generated
globally
each
year,
with
more
than
one-third
this
amount
lost
to
environment.
To
combat
issue,
novel
chemical
compounds
that
efficient
existing
ones
proposed.
The
soft
synthetic
approach
was
used
create
[Ni(II)(Tpy)
2
]
MOF
by
reacting
nickel
nitrate
terpyridine
(Tpy).
melting
point
determined,
as
well
EA,
HSM,
TGA,
PXRD,
X-ray
crystallographic
studies.
results
support
synthesis
coordination
(II)
ion
two
Tpy
molecules.
In
application,
utilized
study
adsorption
Congo
red.
After
30
min
time,
1
g
adsorbed
high
red
(138.26
mg)
at
[Formula:
see
text]C
pH
2.
When
compared
other
isotherms,
Langmuir
isotherm
provided
best
fit.
Adsorption
kinetics
demonstrating
electrostatic
interaction
between
might
be
interpreted
using
pseudo-second-order
model.
Density
functional
theory,
Monte
Carlo,
molecular
dynamics
simulations
over
were
computed.
theory
calculations
provide
insights
into
reactivity
furnishing
parameters
explain
interactions
processes
quantum
mechanical
data
for
an
insightful
understanding
its
on
surface.
Low
band
gaps
(1.40
1.43
eV
in
gas
phase
water,
respectively)
obtained
suggest
will
make
extrinsic
semiconductor
electrical
conductivity.
Thus,
it
would
readily
interact
