Unveiling the host-guest interactions: CC2 nanocage as an advanced sensor for detection of nitrogenous bases in DNA
Colloids and Surfaces A Physicochemical and Engineering Aspects,
Год журнала:
2025,
Номер
709, С. 136112 - 136112
Опубликована: Янв. 5, 2025
Язык: Английский
Spectroscopic, Quantum computational investigation, Light Harvesting Effect, Insilco biological evaluations and Molecular Docking of novel Pyrazole derivative - A potential Anti-Cancer agent
Journal of the Indian Chemical Society,
Год журнала:
2025,
Номер
102(5), С. 101657 - 101657
Опубликована: Март 5, 2025
Язык: Английский
Halogens’ effect on human cancer cells of synthesized Vilsmeier reaction-based indole-containing azines derivatives
Medicinal Chemistry Research,
Год журнала:
2025,
Номер
unknown
Опубликована: Апрель 7, 2025
Язык: Английский
Unveiling the Multifunctionality of Chalcone-based Organic Crystal: A Study on Nonlinear Optics, Photoluminescence, and Molecular Simulations
Journal of Molecular Structure,
Год журнала:
2025,
Номер
unknown, С. 142469 - 142469
Опубликована: Апрель 1, 2025
Язык: Английский
Medicinal significance of sp2/sp3 hybridized at C-3-substituted indole-containing lead molecules and FDA-approved drugs
Medicinal Chemistry Research,
Год журнала:
2024,
Номер
unknown
Опубликована: Сен. 13, 2024
Язык: Английский
Synthesis of highly functionalized imine-containing halogen-substituted-1-oxo-acenaphthenes and their quantum computational investigation as propitious drugs for anti-skin cancer
Journal of Molecular Liquids,
Год журнала:
2024,
Номер
415, С. 126402 - 126402
Опубликована: Ноя. 1, 2024
Язык: Английский
Quantum computational and experimental spectroscopic investigation (FT-IR, Raman, UV–Vis), PES, LHE and topological investigations of 7-[(2R)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
S. Gayathri,
M. Saravanakumar,
P. Manikandan
и другие.
Journal of Photochemistry and Photobiology A Chemistry,
Год журнала:
2024,
Номер
459, С. 116067 - 116067
Опубликована: Окт. 9, 2024
Язык: Английский
Novel Spirooxindole–Benzofuran Scaffold: Potential Inhibition Against Hepatocellular Carcinoma by Targeting MDM2‐p53 Interaction
ChemistrySelect,
Год журнала:
2024,
Номер
9(46)
Опубликована: Дек. 1, 2024
Abstract
We
synthesized
a
novel
compound
library
featuring
spirooxindole
core
structure
combined
with
various
heterocycles,
including
benzofuran,
benzothiophene,
and
thiophene
scaffolds.
Evaluation
using
MTT
assays
against
HepG2,
4T1,
MDA‐MB‐231
cells
revealed
the
most
potent
candidate,
hybrid
5c
,
an
IC50
of
5
±
0.6
µM
inducing
G2/M
phase
cell
cycle
arrest,
inhibition
wound
healing,
induction
ROS.
Selected
conjugates
exhibited
significant
inhibitory
potential
MDM2,
KD
values
ranging
from
0.0531
to
16.8
µM.
Notably,
salt
analogue
5q
demonstrated
highest
activity
at
K
D
=
53.1
nM.
Molecular
docking
studies
excellent
accommodation
designed
compounds
within
MDM2
receptor.
All
displayed
favorable
ADME
profiles,
suggesting
their
as
lead
for
further
optimization.
Язык: Английский
Analyzing the physical chemistry of the structural dynamics and stabilizing interactions of citrazinic acid‐ammonium formamide complex
Sneha Anna Sunny,
Nathan Hrangkhawl,
Devadath Jayakumar
и другие.
Vietnam Journal of Chemistry,
Год журнала:
2024,
Номер
unknown
Опубликована: Дек. 13, 2024
Abstract
This
paper
studies
the
nature
of
non‐covalent
interactions
in
complex
formed
by
citrazinic
acid
and
ammonium
formamide
(CA‐AF),
employing
principles
density
functional
theory
(DFT).
The
individual
molecules
CA
AF,
as
well
their
combined
dimer
CA‐AF,
underwent
optimization
a
gas‐phase
environment,
utilizing
M062X/aug‐cc‐pVDZ
approach.
study
calculated
binding
energy
for
optimized
to
evaluate
its
thermodynamic
stability.
To
qualitatively
dissect
within
CA‐AF
complex,
techniques
such
reduced
gradient
(RDG)
method
quantum
atoms
(QTAIM)
were
applied.
Charge
distribution
across
complex's
was
scrutinized
through
Mulliken
population
analysis
natural
analysis.
also
explored
electronic
characteristics
with
focus
on
charge
delocalization,
which
analyzed
using
bond
orbital
techniques.
investigation
unveiled
notable
hydrogen
interaction
between
CA's
AF's
oxygen
atoms,
finding
corroborated
QTAIM
exploration
enhances
understanding
bonding
molecular
structures,
offering
valuable
insights
into
dynamics.
Язык: Английский