Heliyon,
Journal Year:
2024,
Volume and Issue:
10(7), P. e28623 - e28623
Published: March 26, 2024
The
(E)-4-((4-hydroxy-3-methoxy-5-nitrobenzylidene)
amino)
pyrimidin-2(1H)-one
(C5NV)
was
synthesized
from
cytosine
and
5-nitrovanilline
by
simple
straightforward
condensation
reaction.
structural
characteristics
of
the
compound
determined
optimized
WB97XD/cc-pVDZ
basis
set.
vibrational
frequencies
were
computed
subsequently
compared
to
experimental
frequencies.
We
investiated
electronic
properties
in
gas
solvent
phases
using
time-dependent
density
functional
theory
(TD-DFT)
approach,
them
values.
fluorescence
study
showed
three
different
wavelengths
indicating
nature
optical
material
properties.
Frontier
molecular
orbital
(FMO)
electrostatic
potential
(MEP)
analyses
conducted
for
title
compound,
electron
localized
functions
(ELF)
locators
(LOL)
used
identify
positions
delocalized
atoms.
Non-covalent
interactions
(H-bond
interactions)
investigated
reduced
gradients
(RDGs).
objective
determine
physical,
chemical,
biological
C5NV.
docking
between
C5NV
2XNF
protein,
its
lowest
binding
energy
score
is
−7.92
kcal/mol.
Crystal Growth & Design,
Journal Year:
2024,
Volume and Issue:
24(17), P. 7246 - 7261
Published: Aug. 23, 2024
This
work
synthesized
two
Hg
complexes
(1–2)
using
a
LO-rich
ligand
(LO-rich
=
LO-VAN/LET-VAN)
in
CH3OH
and
CH3OH/DCM
media.
Complex
1
is
discrete
[(HgCl2)3LO-VAN],
while
2
the
coordination
polymer
(CP)
[HgCl2LET-VAN]n.
The
were
characterized
spectroscopy,
SCXRD,
HRMS,
PXRD,
SEM-EDX,
XPS
study.
X-ray
structure
revealed
that
crystallizes
monoclinic
space
group
P21/c
built
from
isolated
trinuclear
units
of
[(HgCl2)3LO-VAN].
Similarly,
P21/n,
having
polynuclear
Hg(II)
center
has
favorable
stereochemical
features
five-coordinated,
creating
trigonal
(1)
square
bipyramidal
geometries
(2).
DFT-D3
at
B3LYP/LanL2DZ
level
theory
Gaussian
09
was
used
to
explore
FMO/MEP/NBO
ELF-LOL
plot
complexes.
Hirshfeld
surface
2D
fingerprint
plots
analyze
H···H,
H···O/O···H,
H···Cl/Cl···H
contacts.
FMO
energy
gap
explains
complex's
conductivity
nanoelectronic
applications.
transfer
electronic
charge
on
been
explained
through
NBO.
profile
demonstrates
exceptional
complex
stability.
existence
spodium
bonding
(SpBs)/σ-/π-holes
noncovalent
interactions
investigated
by
DFT.
nature
strength
Hg···Cl
SpBs
analyzed
QTAIM
an
NCI
plot.
findings
exhibit
weak
bond
critical
points
(BCPs),
paths,
reduced
density
gradient
(RDG)
iso-surfaces.
MEP
demonstrated
presence
σ-/π-holes
atoms,
facilitating
directional
SpB
formation.
Herein,
interaction
energies
influenced
concurrent
formation
additional
such
as
π-stacking
CH···π,
O
Primarily,
research
emphasizes
importance
σ-/π-hole
forming
mercury
self-assembly.
Heliyon,
Journal Year:
2024,
Volume and Issue:
10(9), P. e29566 - e29566
Published: April 16, 2024
The
newly
synthesized
imidazole
derivative
namely,
4,5-bis[(E)-2-phenylethenyl]-1H,1'H-2,2'-biimidazole
(KA1),
was
studied
for
its
molecular
geometry,
docking
studies,
spectral
analysis
and
density
functional
theory
(DFT)
studies.
Experimental
vibrational
frequencies
were
compared
with
scaled
ones.
reactivity
sites
determined
using
average
localized
ionization
(ALIE),
electron
function
(ELF),
orbital
locator
(LOL),
reduced
gradient
(RDG),
Fukui
functions
frontier
(FMO).
Due
to
the
solvent
effect,
a
lower
gas
phase
energy
gap
observed.
Through
utilization
of
noncovalent
interaction
(NCI)
method,
hydrogen
bond
interaction,
steric
effect
Vander
Walls
investigated.
Molecular
simulations
employed
determine
specific
atom
inside
molecules
that
exhibits
preference
binding
protein.
parameters
electrostatic
potential
(MESP)
global
descriptors
also
determined.
thermodynamic
characteristics
through
calculations
employing
B3LYP/cc-pVDZ
basis
set.
Antimicrobial
activity
carried
out
five
different
microorganisms
like
Intelligent Pharmacy,
Journal Year:
2024,
Volume and Issue:
2(4), P. 456 - 466
Published: May 16, 2024
Cowhide
collagen
hydrolysates
(CCHs)
are
peptides
and
amino
acids
obtained
from
the
partial
hydrolysis
of
collagen.
These
have
numerous
potential
applications
in
food,
biomedical,
pharmaceutical
industries.
The
study
analyzed
physicochemical,
antioxidant,
anti-atherosclerosis
properties
cowhide
using
silico
methods.
Proteins
were
identified
based
on
their
molecular
weights
origin
protein
database
(UniProtKB).
Using
bioinformatics
tools,
physicochemical
(toxicity
acid
composition)
determined.
proteins
subsequently
subjected
to
an
enzymatic
pepsin,
thermolysin,
proteinase
K.
characterized.
Molecular
docking
was
conducted
between
generated
three
target
enzymes
(3-Hydroxy-3-Methylglutaryl-CoA
(HMG-CoA)
reductase,
cyclooxygenase-2,
Nicotinamide
Adenine
Dinucleotide
Phosphate
(NADPH)
oxidase).
Two
collagens
identified,
F1MJQ6
G3MZI7,
with
172,076
184,867
Dalton,
respectively.
A
compositional
analysis
G3MZI7
revealed
significant
presence
glycine
residues
at
25%
23%,
proline
16%
18%,
exhibited
a
high
concentration
both
essential
semi-essential
acids.
results
indicate
that
antioxidant
ADF,
PHF,
LW
(novel
released
by
K)
most
promising
candidates
for
further
development
as
inhibitors
HMG-CoA
cyclo-oxygenase-2,
NADPH
oxidase.
In
particularly
properties.
