Computational bioprospection of selected plant secondary metabolites against VP7 (capsid protein) of rotavirus A
Scientific African,
Journal Year:
2024,
Volume and Issue:
23, P. e02109 - e02109
Published: Feb. 2, 2024
Despite
the
global
implementation
of
prequalified
oral
vaccines
by
World
Health
Organization
(WHO)
in
numerous
countries,
rotavirus
A
(RVA)
have
continued
to
be
principal
cause
acute
dehydrating
diarrhoea
children
under
five
years
age.
Unfortunately,
there
are
no
authorized
anti-rotaviral
medications.
Hence,
it
is
crucial
prioritize
development
specialized
therapeutics
combat
rotaviral
infections.
For
first
time,
Spondias
mombin,
Macaranga
barteri
and
Dicerocaryum
eriocarpum
metabolites
were
screened
using
computational
techniques
identify
potential
novel
modulators
with
broad-spectrum
activity
against
VP7
epitopes
(capsid
protein)
RVA.
Compounds
poor
pharmacokinetics
drug-likeness
out
from
initial
top
20
identified
molecular
docking.
Thereafter,
dynamics
(MD)
simulation
was
used
assess
ability
resulting
compounds
modulate
selected
epitopes.
Remarkably,
all
lead
had
higher
negative
binding
free
energy
than
tizoxanide
across
three
VP7,
apigenin-4′-glucoside
having
highest
affinity
for
VP7A
(-24.13
kcal/mol)
VP7C
(-43.67
while
VP7D
observed
2SG
(-36.08
kcal/mol).
Interestingly,
(-18.24
kcal/mol,
-31.21
-36.08
kcal/mol),
-43.67
-33.52
gnetin
L
(-21.21
-27.56
-32.48
better
affinities
VP7A,
C
D
relative
(-10.36
-18.32
-12.98
respectively.
Generally,
thermodynamically
stable
(1.88
Å),
ellagic
acid
(2.45
Å)
sericetin
(2.22
being
most
While
this
study
unearths
compounds'
promising
investigated
epitopes,
further
confirmatory
vitro
vivo
studies
imperative,
efforts
underway
towards
achieving
task.
Language: Английский
Modulation of dipeptidyl peptidase IV by Rooibos tea metabolites towards type 2 diabetes care: Evidence from molecular dynamics simulation and density functional theory
Lukman HY,
No information about this author
Aribisala JO,
No information about this author
Ayesha Akoonjee
No information about this author
et al.
Scientific African,
Journal Year:
2024,
Volume and Issue:
24, P. e02173 - e02173
Published: March 12, 2024
Despite
the
reported
antidiabetic
potential
of
Rooibos
tea,
there
is
still
paucity
information
on
its
mechanisms
action
to
date.
This
study
investigated
tea
using
computational
approaches
focusing
dipeptidyl
peptidase
(DPP-IV)
implicated
in
insulin
production.
Profiling
37
secondary
metabolites
against
DPP-IV
and
subsequent
thermodynamic
energy
refinement
lead
compounds
over
a
120-ns
simulation,
revealed
two
[esculin
(-33.97
kcal/mol)
nothofagin
(-44.03
kcal/mol)]
as
putative
leads
relative
reference
standard,
sitagliptin
(-30.7704
kcal/mol).
Further
structural
analysis
resulting
complexes
suggests
that
not
only
formed
stable
with
but
also
interacted
binding
domain
residues
imperative
modulation
enzyme.
Taken
together,
data
from
this
are
implicative
mechanism
inhibitory
hormonal
actions
enhances
While
has
lent
credence
role
profiled
drug
candidates
management
T2DM,
complementary
vitro
well
preclinical
clinical
studies
suggested
fully
harness
establish
therapeutic
significance
diabetes
care.
Language: Английский
Mechanisms of L-Citrulline on Phosphodiesterase 5 in Erectile Dysfunction Intervention
Scientific African,
Journal Year:
2025,
Volume and Issue:
unknown, P. e02572 - e02572
Published: Jan. 1, 2025
Language: Английский
Bioprospection for antiviral compounds from selected medicinal plants against RNA polymerase of rotavirus A using molecular modelling and density functional theory
Chemical Physics Impact,
Journal Year:
2024,
Volume and Issue:
unknown, P. 100745 - 100745
Published: Sept. 1, 2024
Language: Английский