Polycyclic aromatic compounds,
Год журнала:
2024,
Номер
unknown, С. 1 - 21
Опубликована: Дек. 26, 2024
New
choline
esterase
inhibitors
and
B-secretase
present
promising
treatment
options
for
the
of
Alzheimer's
disease
(AD).
In
this
study,
molecular
docking
was
performed
using
our
chemistry
library
to
discover
lead
compounds.
Molecular
employed
predict
binding
affinities,
while
dynamics
(MD)
simulations
provided
insights
into
stability
ligand–enzyme
interactions.
To
improve
activity,
12
new
derivatives
were
designed
synthesized
based
on
compound
obtained.
The
structures
compounds
identified
by
1H-NMR,13C-NMR,
HRMS
techniques.
Their
activities
enzymes
Beta-secretase
1
enzyme
elucidated
through
in
vitro
studies.
Compound
4f
had
an
IC50
=
0.026
±
0.001
µ.
value
against
acetylcholinesterase
(AChE)
0.125
0.005
BACE-1
enzyme.
excellent
activity
supported
MD
simulation
Molecular Physics,
Год журнала:
2024,
Номер
unknown
Опубликована: Окт. 29, 2024
The
study
extensively
examined
N,N'-(4-methyl-1,3-phenylene)bis(1-(2,4-dichlorophenyl)methanimine)
(6D).
Advanced
spectroscopic
techniques,
including
IR,
Raman,
NMR,
and
UV-VIS
spectroscopies,
were
employed
to
analyse
the
molecule.
Schiff
base
was
ultimately
confirmed
using
NMR
spectrum
analysis.
revealed
a
notable
bathochromic
change
in
compound,
indicating
their
electronic
transitions.
By
HOMO–LUMO
bond
gap
titled
compound
reactivity
sites
identified.
6D
band
is
3.70
eV.
Various
wave
function
investigations
like
MESP,
HOMO–LUMO,
RDG,
ELF,
LOL,
ALIE
conducted
elucidate
distribution
of
charge,
providing
valuable
insights
into
behaviour
molecules.
biological
probability
synthesised
assessed
docking
study.
Using
MEP
investigations,
we
confirm
nucleophilic
electrophilic
attacking
sites.
In
study,
protein
Bovine
cytochrome
bc1
complex
stigma
Tellin
bound
(PDB
ID–1PP9)
downloaded.
identified
most
stable
minimum
binding
energy
–6.26
kcal/mol.
Abstract
A
new
class
of
3‐hydroxypyridine‐4‐one
derivatives
was
synthesized
and
screened
against
several
Gram‐positive
Gram‐negative
bacteria,
as
well
two
species
fungi.
Among
these
compounds,
the
substituted
with
ortho
‐
para
‐nitro
‐methoxy
groups
showed
highest
antibacterial
activities
S.
aureus
E.
coli
MIC
value
32
μg/mL,
which
were
more
potent
compared
to
ampicillin
a
reference
drug.
Furthermore,
‐methoxy,
‐,
‐chloride,
‐hydroxy
exhibited
values
64
μg/mL
species.
In
addition,
compounds
evaluated
for
their
antifungal
C.
albicans
A.
niger
strains.
The
best
activity
observed
‐hydroxy,
‐methyl
substitutions
μg/mL.
analysis
antimicrobial
results
revealed
that
type
position
phenyl
ring
substituents
greatly
influence
compounds.
Subsequently,
molecular
docking
studies
on
performed
predict
interaction
mode
in
active
site
receptor.
Also,
silico
ADME
profile
outputs
comply
rule
five.
Letters in Organic Chemistry,
Год журнала:
2024,
Номер
21(11), С. 983 - 991
Опубликована: Март 29, 2024
Abstract:
The
electron
properties
of
baicalein-family
are
great
importance
in
influencing
its
and
corresponding
bioactivities.
In
this
work,
we
conducted
comprehensive
quantum
chemistry
calculations
on
pristine
baicalein,
two
hydroxyl-substituted
derivatives
where
the
hydroxylsubstitution
respectively
occur
at
A
C
rings.
By
contrasting
with
each
other,
effects
hydroxyl-substitution
were
studied
from
aspects
density
states,
molecular
orbital,
electronic
excitation,
electrostatic
potential,
delocalization.
According
to
our
computation,
results
variations
geometry
consequent
among
discussed
molecules.
Certainly,
research
can
contribute
development
involved
structure-property-activity
relationship
for
baicalein-family.
