QM, molecular docking and molecular dynamics investigation on acidic phospholipase A2 2 protein and acidic phospholipase A2 3 protein with silane dimethyl
Chemical Physics Impact,
Год журнала:
2024,
Номер
8, С. 100615 - 100615
Опубликована: Апрель 24, 2024
Язык: Английский
Molecular insights into 5-hydroxymethylfurfural: a computational, spectroscopic, and docking investigation
Spectroscopy Letters,
Год журнала:
2024,
Номер
unknown, С. 1 - 17
Опубликована: Окт. 4, 2024
Язык: Английский
Combinatory Effect of Gemcitabine and 5‐Fluorouracil Investigated Through Chemoinformatics and Molecular Dynamics Simulation Against Breast Cancer
International Journal of Quantum Chemistry,
Год журнала:
2024,
Номер
124(20)
Опубликована: Окт. 14, 2024
ABSTRACT
Co‐delivering
FDA‐approved
drugs
can
be
less
harmful
and
boost
biological
activity
by
targeting
different
protein
mechanism
at
same
time.
Gemcitabine
5‐Fluorouracil
(GE5F)
adduct
work
together
to
destroy
cancer
cells
increase
the
efficacy
in
fight
against
breast
cancer.
The
basis
set
B3LYP/6‐311
G
was
utilized
this
investigation
improve
structure
of
GE5F
adduct.
natural
bond
analysis
exhibited
intermolecular
interactions
Electronic
transitions
were
seen
π
→
π*,
theoretical
calculations
performed
for
ultraviolet
visible
spectrum.
energy
gap
between
HOMO
LUMO
used
study
adduct's
structural
stability
reactivity;
computed
(Δ
E
)
3.912
eV.
Mulliken
charge
population
assessed
complex
structure's
electrostatic
potential
established.
Weak
using
RDG
analysis,
topological
aspects
investigated
LOL
ELF
analysis.
Investigating
adsorption,
distribution,
metabolism,
excretion,
toxicity
properties,
results
confirmed
that
comes
under
safety
parameters
being
a
drug‐likeness
molecule.
Molecular
docking
experiments
conducted
target
proteins
molecule
had
higher
binding
affinity
as
indicated
scores,
which
validated
better
combinatorial
interaction
gemcitabine
5‐Fluorouracil.
With
−
9.4
kcal/mol,
molecule's
strongest
capacity
PARP
protein,
stable
confirmation
observed
through
molecular
dynamic
simulation
100
ns
with
four
hydrogen
interactions.
These
silico
finding
will
pave
way
vitro
vivo
enhancement
FDA
approved
drugs.
Язык: Английский
Quantum Chemical and Docking Insights into Cyclohexanecarboxylic Acid, 2-Pentadecyl Ester: Interactions with Alzheimer's, Estrogen Receptor, and Ebola Virus Proteins
Next research.,
Год журнала:
2025,
Номер
unknown, С. 100273 - 100273
Опубликована: Март 1, 2025
Язык: Английский
Friedländer reactions for annulated pyrido[2,3-d]pyrimidines: Synthesis, structure characterization, anticancer and computational studies
Tetrahedron,
Год журнала:
2025,
Номер
unknown, С. 134608 - 134608
Опубликована: Март 1, 2025
Язык: Английский
Synthesis, quantum chemical calculations, in silico and in vitro bioactivity of a sulfonamide-Schiff base derivative
Heliyon,
Год журнала:
2024,
Номер
10(14), С. e34556 - e34556
Опубликована: Июль 1, 2024
The
sulfonamide
Schiff
base
compound
(E)-4-((4-(dimethylamino)benzylidene)amino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide
was
successfully
prepared
and
fully
characterized.
foremost
objective
of
this
study
to
explore
the
molecular
geometry
aforementioned
determine
its
drug
likeness
characteristics,
docking
ability
as
an
insulysin
inhibitor,
anticancer
antioxidant
activities.
structure
optimized
using
B3LYP/6−311G+(d,p)
level
theory.
completely
characterized
utilizing
both
experimental
DFT
approaches.
Molecular
electrostatic
potential,
frontier
orbitals,
Fukui
function,
likeness,
in
silico
analyses
were
performed.
Wave
functional
properties
such
localized
orbital
locator,
electron
localization
function
non-covalent
interactions
also
simulated.
screened
for
activities
vitro
technique.
observed
FT-IR,
UV–Vis,
1H
NMR
results
compared
with
simulated
data
fairly
consistent.
computational
spectral
findings
confirm
formation
compound.
Both
π—π*
n—π*
transitions
UV–Vis
spectra.
examined
followed
Pfizer,
Golden
Triangle,
GSK,
Lipinski's
rules.
Consequently,
it
possesses
a
more
favorable
absorption,
distribution,
metabolism,
excretion,
toxicity
(ADMET)
profile,
making
suitable
candidate
non-toxic
oral
use.
Moreover,
exhibited
promising
inhibition
activity
docking.
showed
against
A549
cancer
cells
IC50
value
40.89
μg/mL
moderate
activity.
Язык: Английский
Embryotoxicity and biochemical changes of clioquinol (CQ) and their impact on zebrafish (Danio rerio): An environmental safety concern
Process Safety and Environmental Protection,
Год журнала:
2024,
Номер
191, С. 616 - 630
Опубликована: Авг. 30, 2024
Язык: Английский
Hirshfeld surface, fukui function, molecular docking, molecular dynamics investigation on human immunodeficiency virus-1 (HIV) organism with 2,6-dibromo-4-chloroaniline
Results in Chemistry,
Год журнала:
2024,
Номер
11, С. 101815 - 101815
Опубликована: Сен. 23, 2024
Язык: Английский
Ozanimod and Prazosin as Inhibitor of bonding SARS‐CoV‐2 spike protein and the ACE2 enzyme: Molecular Dynamics and Molecular Docking Study of Potential Drugs
Advanced Theory and Simulations,
Год журнала:
2024,
Номер
unknown
Опубликована: Июль 20, 2024
Abstract
To
develop
the
drugs
as
a
second
line
of
preventing
serious
form
illness,
blocking
interaction
between
receptor‐binding
domain
(RBD)
in
SARS‐CoV‐2
S‐protein
(spike
protein)
with
human
ACE2
(Angiotensin
converting
enzyme
2)
can
potentially
prevent
from
interacting
host
cells.
In
this
research,
20
drug
compounds
are
examined
using
docking
to
identify
potential
that
bind
at
common
level
RBD‐ACE2
complex
and
compared
results
two
standard
offered
(Favipiravir,
Arbidol).
Among
drugs,
Ozanimod
Prazosin
selected
best
by
reviewing
scores
active
position
RBD‐ACE2.
The
molecular
dynamics
simulation
showed
binding
energy
−14.24
kcal
mol
−1
has
higher
capability
than
−9.55
block
spike
protein
RBD
enzyme.
effectively
binds
inhibits
residues
critical
interaction.
This
compound
is
expected
be
effective
inhibitor
S‐
Язык: Английский