Comparative analysis of biodesulfurization of dibenzothiophene (DBT) and 4,6-dimethyl dibenzothiophene (4,6-DMDBT) by 4S pathway using molecular simulations
Preparative Biochemistry & Biotechnology,
Год журнала:
2025,
Номер
unknown, С. 1 - 17
Опубликована: Янв. 3, 2025
In
this
paper,
we
have
analyzed
biodesulfurization
of
dibenzothiophene
(DBT)
and
4,6-dibenzothiophene
(4,6-DMDBT)
by
4S
metabolic
pathway
using
molecular
simulations.
Docking
analysis
revealed
lower
binding
energies
inhibition
constants
(Ki)
for
4,6-DMDBT
its
intermediates
with
DSZ
enzymes
than
DBT
intermediates.
The
complexes
substrate
metabolites
had
higher
stability
owing
to
RMSF
values
apoprotein.
docking
affinity
the
inhibitors
HBPS
HBP
(for
DBT)
DMHBPS
DMHBP
4,6-DMDBT)
toward
enzyme
due
negative
energies.
Molecular
dynamics
simulations
showed
several
enzyme–inhibitor
complexes.
inhibitory
effect
on
DSZC
(Ki
=
1.53
µM)
DSZB
3.87
was
most
marked.
moderate
Ki
6.36
7.93
µM,
respectively.
DSZA
insignificant
high
53.6
µM.
summary,
enzyme–substrate
strong
(due
very
low
Ki)
contribute
slower
as
compared
DBT.
Язык: Английский
Zingerone modulates the circulating steroids hormone levels and testicular steroidogenic markers expression in mice: An in vivo and in silico study
The Journal of Steroid Biochemistry and Molecular Biology,
Год журнала:
2025,
Номер
unknown, С. 106748 - 106748
Опубликована: Апрель 1, 2025
Язык: Английский
Benzopyran, Benzamidocoumarin, Phenylpyrrolidine, and Barbituric Acid Derivatives as Potential Actives Targeting Endonuclease VIII‐2 (Nei2) of Mycobacterium Tuberculosis
ChemistrySelect,
Год журнала:
2025,
Номер
10(14)
Опубликована: Апрель 1, 2025
Abstract
Emerging
drug
resistance
in
Mycobacterium
tuberculosis
(
M.
)
has
forced
us
to
find
novel
targets.
Endonuclease
VIII
2
or
DNA
base
excision
repair
glycosylase,
is
such
an
enzyme.
Newly
synthesized
inhibitors
derived
from
benzopyran,
benzamidocoumarin,
5‐oxo‐1‐phenylpyrrolidine‐3‐carboxylic
acid,
their
Claisen
products,
and
barbituric
acid
were
evaluated
for
potential
inhibit
2.
(Nei2)
structure
was
modeled
analyzed.
An
in‐house
library
of
72
synthetic
compounds
prepared
analyzed
drug‐likeness
ADMET
properties.
Finally,
67
screened
against
the
active
site
Nei2,
on
basis
docking
energy,
compound
1s
[ethyl
(4
R
)‐4‐(3,5‐dichloro‐2‐hydroxyphenyl)‐5,7‐dihydroxy‐2‐methyl‐4
H
‐1‐benzopyran‐3‐carboxylate]
identified
as
most
promising
candidate.
The
binding
energy
(Δ
G
affinity
K
a
toward
Nei2
−9.8072
kcal
mol
−1
1.56
×
10
7
m
,
respectively.
corresponding
dissociation
constant
d
value
estimated
be
64.1
nM.
Compound
formed
hydrogen
bonds
hydrophobic
interactions
with
key
residues
Met1,
Pro2,
Glu3,
Lys51,
Leu66,
Met68,
Val165,
Tyr166.
Molecular
dynamics
simulations
suggested
formation
stable
Nei2‐
complex.
analysis
properties
established
it
TB,
pending
experimental
validation.
Язык: Английский
Comprehensive Insights into Carbonic Anhydrase Inhibition: A Triad of In vitro, In silico, and In vivo Perspectives
Enzyme and Microbial Technology,
Год журнала:
2025,
Номер
189, С. 110657 - 110657
Опубликована: Апрель 17, 2025
Язык: Английский
2-Arylidene-6-methyl-2H-furo[3,2-c]pyran-3,4-diones: Design, Synthesis, and Evaluation of Anti-inflammatory, Anti-malarial, and Anti-cancer Efficacy
Journal of Molecular Structure,
Год журнала:
2025,
Номер
unknown, С. 142371 - 142371
Опубликована: Апрель 1, 2025
Язык: Английский
In silico and in vitro validation of cinnamaldehyde as a potential cathepsin B inhibitor
Chemistry & Biodiversity,
Год журнала:
2024,
Номер
unknown
Опубликована: Ноя. 12, 2024
Cancer
is
a
leading
cause
of
death
worldwide,
surpassed
only
by
heart
disease.
Despite
improved
diagnosis
and
treatment,
cancer
cells
still
evade
normal
physiological
processes
such
as
apoptosis,
metabolism,
angiogenesis,
cell
cycle,
epigenetics.
To
mitigate
the
numerous
side
effects
linked
to
chemotherapy,
leveraging
natural
products
emerged
promising
alternative,
either
alone
or
in
tandem
with
traditional
agents.
Cinnamaldehyde,
an
active
ingredient
Cinnamomum
cassia's
stem
bark
has
molecule
research
diverse
pharmacological
properties.
In
present
study,
we
report
silico
potential
cinnamaldehyde
(CM)
anticancer
agent
across
thirteen
anti-cancer
targets
comparison
chlorambucil
(CB),
docetaxel
(DOC),
melphalan
(MP).
Computational
tools
DFT,
CHEM3D,
molinspiration,
vNNADMET,
SWISS
ADME,
admetSAR,
galaxyrefine,
iGEMDOCK,
DS-Visualizer
were
employed.
Additionally,
anti-cathepsin
B
activity
was
assessed
for
commercial
drugs
CB,
DOC,
MP
results
showed
52.76,
62.41,
72.48
65.52
%
inhibition
respectively
which
comparable.
The
supported
molecular
docking
using
iGEMDOCK.
Both
experimental
findings
substantiate
drug
treatment
including
metastasis
invasion
where
cathepsin
involvement
indicated.
Язык: Английский