Journal of Chemical Theory and Computation,
Journal Year:
2025,
Volume and Issue:
unknown
Published: March 7, 2025
Understanding
the
dynamics
of
photophysical
processes
in
Ln3+
complexes
remains
challenging
due
to
intricate
nature
involving
metallic
center,
where
sensitization
(antenna
effect)
plays
a
pivotal
role.
Current
studies
have
often
overlooked
vibronic
coupling
within
antenna
effect,
leading
incomplete
insights
into
excited-state
dynamics.
To
address
these
shortcomings,
we
introduce
novel
theoretical
and
computational
approach
that
leverages
impact
vibrational
modes
S1
T1
states
this
effect
through
correlation
function
formalism,
offering
comprehensive
view
intersystem
crossing
(ISC).
Our
achieves
desirable
alignment
between
empirical
rates,
outperforming
previously
employed
semiclassical
methods.
A
groundbreaking
finding
is
with
vibrations
700-1600
cm-1
energy
range
crucial
for
higher
ISC,
local
mode
analysis
identified
process
driven
by
delocalized
across
molecule.
These
results
shed
light
on
key
molecular
fragments
responsible
coupling,
opening
an
avenue
harnessing
faster
ISC
tailoring
ligand
scaffold.
Overall,
it
also
demonstrates
how
can
serve
as
bridge
theory
experiment,
furnishing
detailed
mechanistic
roadmap
development
brighter
compounds.
Journal of Computational Chemistry,
Journal Year:
2024,
Volume and Issue:
45(14), P. 1130 - 1142
Published: Jan. 26, 2024
Abstract
The
Local
Vibrational
Mode
Analysis,
initially
applied
to
diverse
molecular
systems,
was
extended
periodic
systems
in
2019.
This
work
introduces
an
enhanced
version
of
the
LModeA
software,
specifically
designed
for
comprehensive
analysis
two
and
three‐dimensional
structures.
Notably,
a
novel
interface
with
Crystal
package
established,
enabling
seamless
transition
from
molecules
using
unified
methodology.
Two
distinct
sets
uranium‐based
were
investigated:
(i)
evolution
Uranyl
ion
(UO)
traced
its
configurations
solid
state,
exemplified
by
CsUOCl
(ii)
Uranium
tetrachloride
(UCl)
both
crystalline
forms.
primary
focus
on
exploring
impact
crystal
packing
key
properties,
including
IR
Raman
spectra,
structural
parameters,
in‐depth
assessment
bond
strength
utilizing
local
mode
perspectives.
not
only
demonstrates
adaptability
versatility
but
also
highlights
potential
gaining
insights
into
complex
materials
aiding
design
new
through
fine‐tuning.
The Journal of Physical Chemistry A,
Journal Year:
2023,
Volume and Issue:
127(38), P. 7997 - 8014
Published: Sept. 13, 2023
Quantum
chemical
bonding
descriptors
based
on
the
total
and
overlap
density
can
provide
valuable
information
about
interactions
in
different
systems.
However,
these
be
sensitive
to
basis
set
used.
To
address
this,
numerical
treatments
of
electron
have
been
proposed
reduce
dependency.
In
this
work,
we
introduce
properties
(OPs)
obtained
through
treatment
present
topology
(TOP)
for
first
time.
We
compare
dependency
OP
TOP
with
their
quantum
theory
atoms
molecules
(QTAIM)
counterparts,
considering
density.
Three
single
(C-C,
C-O,
C-F)
bonds
ethane,
methanol,
fluoromethane
two
double
(C═C
C═O)
ethene
formaldehyde
were
analyzed.
Diatomic
Li-X
X
=
F,
Cl,
Br
also
Eight
parameters,
including
QTAIM
OP/TOP
descriptors,
are
used
assess
at
ωB97X-D
level
using
28
sets
from
three
classes:
Pople,
Ahlrichs,
Dunning.
The
study
revealed
that
topological
exhibit
comparatively
lesser
dependence
compared
counterparts.
Remarkably,
retain
significance
even
reduced
Similarly,
show
less
than
excess
polarization
functions
increases
charge
concentration
interatomic
region
influences
both
descriptors.
Def2TZVP,
6-31++G(d,p),
6-311++G(d,p),
cc-pVDZ,
cc-pVTZ,
cc-pVQZ
demonstrate
variability
tested
bond
classes
study,
particular
emphasis
triple-ζ
quality
Ahlrichs'
set.
recommend
against
numerous
functions,
such
as
augmented
Dunning's
quadruple-ζ.
ChemistrySelect,
Journal Year:
2025,
Volume and Issue:
10(1)
Published: Jan. 1, 2025
Abstract
Millions
worldwide
grapple
with
diabetes
mellitus,
a
global
health
burden
lacking
definitive
cure.
The
DrugRep,
web
program
for
multi‐database
drug
discovery,
remains
unexplored
antidiabetic
agents
in
non‐insulin‐dependent
mellitus
(NIDDM).
Therefore,
this
study
aimed
to
screen
the
TCM
database
using
fit‐docking
approach
identify
potential
targeting
NIDDM
through
virtual
screening.
From
pool
of
2390
monomeric
compounds,
50
lead
compounds
were
identified
based
on
their
similarity
reference
compound,
nateglinide.
selected
underwent
silico
pharmacokinetic
analysis
(ADMET),
revealing
moderate
poor
water
solubility
and
suggesting
suitability
oral
administration.
Molecular
docking
experiments
found
that
curculigoside
exhibited
most
significant
binding
properties
among
four
forming
stable
hydrogen
bonds
target
protein.
dynamics
(MD)
simulations,
principal
component
(PCA),
free
energy
landscape
(FEL)
confirmed
stability
curculigoside‐protein
(PDB
ID:
5HHW)
complex,
while
MM‐GBSA
calculations
indicated
favorable
affinity.
Overall,
emerges
as
promising
inhibitor
due
its
strong
interactions
key
residues
within
active
pocket
However,
further
research
validation
studies
are
warranted
explore
therapeutic
effectiveness
NIDDM.
Frontiers in Chemistry,
Journal Year:
2025,
Volume and Issue:
12
Published: Jan. 6, 2025
Cannabinoid
and
stilbenoid
compounds
derived
from
Cannabis
sativa
were
screened
against
eight
specific
fungal
protein
targets
to
identify
potential
antifungal
agents.
The
proteins
investigated
included
Glycosylphosphatidylinositol
(GPI),
Enolase,
Mannitol-2-dehydrogenase,
GMP
synthase,
Dihydroorotate
dehydrogenase
(DHODH),
Heat
shock
90
homolog
(Hsp90),
Chitin
Synthase
2
(CaChs2),
Mannitol-1-phosphate
5-dehydrogenase
(M1P5DH),
all
of
which
play
crucial
roles
in
survival
pathogenicity.
This
research
evaluates
the
binding
affinities
interaction
profiles
selected
cannabinoids
stilbenoids
with
these
using
molecular
docking
dynamics
simulations.
ligands
highest
identified,
their
pharmacokinetic
analyzed
ADMET
analysis.
results
indicate
that
synthase
exhibited
affinity
Cannabistilbene
I
(-9.1
kcal/mol),
suggesting
hydrophobic
solid
interactions
multiple
hydrogen
bonds.
Similarly,
demonstrated
significant
kcal/mol).
In
contrast,
such
as
Cannabinolic
acid
8-hydroxycannabinolic
moderate
affinities,
underscoring
variability
strengths
among
different
proteins.
Despite
promising
silico
results,
experimental
validation
is
necessary
confirm
therapeutic
potential.
lays
a
foundation
for
future
studies,
emphasizing
importance
evaluating
properties,
multi-target
Life,
Journal Year:
2025,
Volume and Issue:
15(2), P. 192 - 192
Published: Jan. 28, 2025
Chagas
disease,
caused
by
the
protozoan
Trypanosoma
cruzi,
represents
a
significant
public
health
challenge,
particularly
in
Latin
America’s
endemic
regions.
The
limited
efficacy
and
frequent
adverse
effects
of
current
treatments
underscore
need
for
novel
therapeutic
options.
This
research
explores
marine
natural
compounds
as
potential
candidates
disease
treatment
using
virtual
screening
silico
evaluation
methods.
Techniques
such
molecular
docking,
drug-likeness
evaluation,
pharmacokinetic
analysis
were
employed
to
identify
promising
anti-parasitic
compounds.
Among
candidates,
chandrananimycin
A,
venezueline
dispacamide
demonstrated
high
binding
affinities
key
targets
T.
cruzi
alongside
favorable
docking
scores
compliance
with
essential
criteria.
Pharmacokinetic
profiling
further
supported
their
potential,
revealing
desirable
properties
like
effective
absorption
minimal
toxicity.
These
findings
promise
marine-derived
valuable
source
new
drugs,
emphasizing
vitro
vivo
investigations
elucidate
mechanisms
optimize
development
viable
disease.
