Modelling the DFT structural and reactivity study of feverfew and evaluation of its potential antiviral activity against COVID-19 using molecular docking and MD simulations
Chemical Papers,
Год журнала:
2022,
Номер
76(5), С. 2759 - 2776
Опубликована: Янв. 15, 2022
Язык: Английский
Effect of Caffeine and Flavonoids on the Binding of Tigecycline to Human Serum Albumin: A Spectroscopic Study and Molecular Docking
Pharmaceuticals,
Год журнала:
2022,
Номер
15(3), С. 266 - 266
Опубликована: Фев. 22, 2022
Human
serum
albumin
(HSA)
has
a
very
significant
role
in
the
transport
of
drugs,
their
pharmacokinetic
and
pharmacodynamic
properties,
as
well
unbound
concentration
drugs
circulating
plasma.
The
aim
this
study
was
to
look
into
competition
between
tigecycline
(TGC)
alkaloid
(ALK)
(caffeine
(CAF)),
flavonoids
(FLAVs)
(catechin
(CAT),
quercetin
(QUE),
diosmin
(DIO))
binding
HSA
simulated
physiological
conditions
using
multiple
spectroscopic
measurements
docking
simulations.
Fluorescence
analysis
used
find
quenching
properties
double
HSA-TGC
triple
HSA-TGC-CAF/FLAV
systems.
conformational
change
analyzed
synchronous
fluorescence
spectroscopy,
Fourier
transform
infrared
circular
dichroism.
Obtained
results
analyses
indicate
that
complexes
HSA-TGC-CAF/FLAVs
are
formed
without
problems
have
higher
affinities
than
HSA-TGC.
In
addition,
TGC
does
not
microenvironments
around
tryptophan
(Trp)
tyrosine
(Tyr)
residues
presence
ALK
FLAVs.
Ultimately,
affinity,
competition,
interaction
nature
were
explored
by
modeling.
Computational
outcomes
good
accordance
with
experimentally
obtained
results.
Accordingly,
concluding
remarks
may
be
useful
for
potential
interactions
common
food
components
drugs.
Язык: Английский
Essential oil constituents of regional ethnomedicinal plants as potential inhibitors of SARS-CoV-2 M pro : an integrated molecular docking, molecular dynamics and QM/MM study
Journal of Biomolecular Structure and Dynamics,
Год журнала:
2024,
Номер
unknown, С. 1 - 23
Опубликована: Дек. 17, 2024
The
scientific
community
has
achieved
a
remarkable
milestone
by
creating
efficacious
vaccines
against
the
SARS-CoV-2
virus.
treatment
alternatives
are
still
restricted,
though.
bioactive
ingredients
present
in
natural
plants
known
to
exhibit
diverse
pharmacological
effects
many
diseases.
Using
computational
techniques
such
as
molecular
docking,
drug-likeness,
ADMET
study,
MD
simulation,
and
our
own
N-layered
Integrated
Orbital
Molecular
mechanics
(ONIOM)
calculations,
this
study
aimed
investigate
essential
oil
constituents
of
Lindera
neesiana,
Litsea
cubeba
Zanthoxylum
armatum
DC
potential
inhibitor
main
protease
(Mpro).
To
determine
their
binding
affinity,
107
phytochemical
substances
total
were
docked
inside
pocket
Mpro.
Copaene
showed
highest
affinity
among
compounds,
with
an
energy
−7.90
kcal/mol.
Furthermore,
physiochemical
properties
evaluated
for
top
five
phytocompounds.
studied
phytocompounds
good
pharmacokinetic
behaviour
no
associated
toxicity.
simulation
further
provided
evidence
stable
interaction
within
Subsequently,
ONIOM
calculation
was
done
on
best-hit
complex,
wherein
hydrogen
bonding
interactions
retained
appreciable
negative
energy.
These
silico
results
indicate
that
specific
oils
L.
cubeba,
Z.
have
significant
ability
could
be
explored
future
therapeutic
investigations.
Язык: Английский