In-silico evaluation of diffractaic acid as novel anti-diabetic inhibitor against dipeptidyl peptidase IV enzyme
In Silico Pharmacology,
Journal Year:
2025,
Volume and Issue:
13(1)
Published: Feb. 10, 2025
Language: Английский
In silico approaches to identify novel anti-diabetic type 2 agents against dipeptidyl peptidase IV from isoxazole derivatives of usnic acid
3 Biotech,
Journal Year:
2025,
Volume and Issue:
15(5)
Published: April 2, 2025
Language: Английский
Insights into the mechanism of crotamine and potential targets involved in obesity-related metabolic pathways
Computers in Biology and Medicine,
Journal Year:
2024,
Volume and Issue:
181, P. 109049 - 109049
Published: Aug. 23, 2024
Crotamine
(Ctm)
is
a
peptide
isolated
from
Crotalus
durissus
terrificus
venom.
This
molecule
has
been
demonstrated
to
diminish
body
weight
gain
and
enhance
browning
in
adipose
tissue,
glucose
tolerance,
insulin
sensitivity;
hence,
it
postulated
as
an
anti-obesogenic
peptide.
However,
the
mechanism
elicit
effects
yet
be
elucidated.
Thus,
we
investigated
possible
interaction
of
Ctm
with
receptors
involved
obesity-related
metabolic
pathways
through
protein-protein
docking
molecular
dynamics
refinement.
To
test
Ctm,
selected
retrieved
18
targets
drug
discovery
Protein
Data
Bank.
Then,
performed
dockings.
The
best
three
Ctm-target
models
were
refined
by
simulations.
Molecular
that
was
able
interact
13
tested.
Having
better
score
glucagon-like
peptide-1
receptor
(GLP-1R)
(-1430.2
kcal/mol),
DPP-IV
(dipeptidyl
peptidase-IV)
(-1781.7
kcal/mol)
α-glucosidase
(-1232.3
kcal/mol).
These
dynamics.
higher
affinity
for
GLP-1R
(ΔG:
-41.886
±
2.289
more
stable
(RMSD:
0.360
0.015
nm,
Radius
gyration:
2.781
0.009
nm).
Moreover,
number
interactions
mechanics
energies
residues
suggest
these
mainly
mediated
basic-hydrophobic
dyads
Y1-K2,
W31-R32,
W33-R34.
Together,
all
results
allow
elucidating
behind
previously
described
effects.
Language: Английский
Integrating in silico, in vitro, and in situ approaches for characterization of novel peptides from tilapia (Oreochromis niloticus) viscera hydrolysates with dipeptidyl-peptidase IV inhibitory activity
Food Bioscience,
Journal Year:
2024,
Volume and Issue:
63, P. 105619 - 105619
Published: Dec. 7, 2024
Language: Английский
Exploring the DPP IV inhibitory potential: molecular docking and dynamic simulations of pyridine-3-carboxylic acid and pyrrolidine-2-carboxylic acid analogs
Journal of Biomolecular Structure and Dynamics,
Journal Year:
2024,
Volume and Issue:
unknown, P. 1 - 21
Published: Dec. 13, 2024
Diabetes
mellitus
remains
a
global
challenge,
with
Type
2
Mellitus
(T2DM)
prevalence
increasing
from
4%
to
6.4%
in
the
past
30
years.
Presently
oral
hypoglycaemic
agents
like
GLP-1
agonists,
biguanides,
sulphonylureas,
glinides,
and
thiazolidinediones
are
employed
clinical
practice.
Very
recently,
novel
targets
including
Dipeptidyl
peptidase
IV
(DPP
IV),
PPAR,
GIP,
FFA1,
melatonin
have
been
limelight
for
development
of
treatment
strategies.
The
present
study
focuses
on
DPP
inhibitors
through
computational
approaches.
IV,
also
referred
as
CD26
(cluster
differentiation
26)
or
adenosine
deaminase
complexing
protein
2,
is
that
encoded
by
gene
humans.
This
enzyme
involved
metabolism
incretin
hormones
such
glucagon-like
peptides
(GLP-1).
prevent
degradation
GLP-1,
glucose-dependent
insulinotropic
peptide
(GIP),
thereby
controlling
concentration
glucose
blood.
Considering
safety
efficacy
newer
molecules
were
designed
better
binding
affinity
compared
existing
Sitagliptin,
Vildagliptin-like
drugs.
Derivatives
nicotinic
acid
proline
studied
using
molecular
docking
dynamic
simulations.
Docking
results
demonstrated
NA-13
molecule
possesses
potent
target
6B1E
(-38.1498
kcal/mol)
standard
Sitagliptin
(-33.3187
kcal/mol).
MD
simulation
studies
showcased
there
fewer
variations
RMSD
RMSF
6B1E-NA-13,
6B1E-P1,
6B1E-P7
complexes,
suggesting
potential
management
T2DM.
Language: Английский