Zeitschrift für Physikalische Chemie,
Год журнала:
2024,
Номер
238(6), С. 1061 - 1088
Опубликована: Фев. 14, 2024
Abstract
Recently,
the
treatment
of
bacterial
infection
has
been
very
worrisome
as
a
decline
in
antibiotic
sensitivity
is
hitting
majority
world
population.
Among
many
infection’s
causing
agents,
Enterococcus
species
and
Mycoplasma
pneumonia
are
highly
threatening
because
their
resistance
to
powerful
antibiotics
such
vancomycin,
erythromycin,
azithromycin.
Herein,
effect
polar
(DMSO,
EtOH,
MeOH,
H
2
O)
solvation
on
quantum
chemical
parameters,
molecular
structure,
spectroscopy,
antimicrobial
potential
p
-phenylenediamine-thiosemicarbazide-formaldehyde
(PTSF)
terpolymer
presented
within
framework
density
functional
theory
(DFT),
dynamics,
docking
approach.
ethanol
was
keenly
observed
with
most
insightful
properties
across
all
analyses
specifically
by
its
high
energy
gap
(4.6344
eV)
which
accounted
for
stability
compound.
The
revealed
binding
affinities
PSTF
respect
best
modes
−4.6
kcal/mol
LYS
288
bond
distance
2.82
Å
5V2M
−5.1
ASN
770
at
2.27
Å,
GLU
767
2.61
ARG
777
3.69
775
2.57
ALA
763
2.86
6rj1.
From
result
obtained,
studied
compound
higher
affinity
active
site
6RJ1
than
that
5V2M.
This
suggests
greater
efficacy
inhibiting
growth
M.
pneumoniae
vancomycin
resistant
faecalis
.
Hence,
further
vitro
vivo
studies
should
delve
into
more
exploration
reported
ligand.
Chemical Physics Impact,
Год журнала:
2024,
Номер
8, С. 100495 - 100495
Опубликована: Янв. 26, 2024
The
current
study
focuses
on
the
combined
experimental
and
theoretical
FT-IR
FT-Raman
spectra
of
1-carboxy-4-ethoxybenzene
(1C4EB),
to
obtain
vibrational
frequencies
optimal
geometrical
parameters
by
HF
DFT.
For
1C4EB,
kind
intramolecular
interactions
their
stabilization
were
performed
Natural
Bond
Orbital
analysis.
Nonlinear
optical
p
properties
conclusive
evidence
for
ICT
also
analyzed.
electronic
energies
absorption
in
different
mediums
determined.
Furthermore,
Mulliken
charges
distribution,
molecular
electrostatic
potential
maps,
condensed
Fukui
function
thermodynamic
calculated.
topological
IRI
analyzed
with
Multiwfn
program.
In
docking,
target
proteins
4ULE
2EEP
used
investigate
sugar
phosphatase
Prolyl
aminopeptidase
inhibitor
properties.
least
binding
energy
-6.7
kcal/mol
is
observed
selected
protein
4ULE.
dynamics
complex
between
–
ligand,
free
calculated
Poisson-Boltzmann
surface
area
method.
Abstract
A
greener,
efficient
approach
has
been
developed
to
synthesize
the
biologically
active
2‐hydroxyphenyl
quinoline.
The
structure
is
confirmed
through
detailed
spectral
analyzes,
including
FT‐IR,
¹H‐NMR,
¹
3
C‐NMR,
and
GC‐MS
techniques.
Structural
validation
further
performed
by
comparing
experimental
data
with
theoretical
results
obtained
Vibrational
Energy
Distribution
Analysis
(VEDA)
software,
which
facilitates
PEDbased
on
FT‐IR
wavenumbers.
DFT
calculations
optimize
structural
parameters
analyze
frontier
molecular
orbitals
(FMOs).
Topological
electrostatic
potential
surface
(MEPS)
mapping,
Mulliken
atomic
charge
analysis,
while
reduced
density
gradient
(RDG)
analysis
identifies
van
der
Waals
interactions.
Additional
electron
localization
function
(ELF)
localized
orbital
locator
(LOL),
highlighting
NLO
properties,
B3LYP/6–31G(d,p)/Lanl2DZ
of
NMR
chemical
shifts
for
both
free
interacting
structures
proved
highly
promising
in
assisting
experimentalists
identification.
Molecular
docking
studies
of‐
demonstrate
its
mechanism
action
as
a
inhibitor
Moloney
murine
leukemia
virus
cancer
protease
(PDB
ID:
1MN8).
compound
exhibits
strong
binding
affinity
ligand‐receptor
complex.
Furthermore,
ADME‐Tox
descriptors
are
analyzed
compared
FDA‐approved
phenylquinoline
drugs,
Mitapivat
Olutasidenib,
showing
favorable
pharmacokinetic
properties.
These
findings
suggest
compound's
candidate
developing
therapeutic
agents.
Chemical Physics Impact,
Год журнала:
2024,
Номер
8, С. 100479 - 100479
Опубликована: Янв. 27, 2024
In
recent
years,
selective
topoisomerase
II
inhibitors
have
drawn
interest
in
the
development
of
novel
antitumor
compounds
to
an
extraordinary
degree.
As
potent
inhibitors,
pyrrolo[1,
2-a]-benzimidazole
quinones
with
a
6-aziridinyl
group
(PBIs)
and
6-acetamido
(APBIs)
been
developed.
Quantitative
structure-activity
relationships
(QSAR)
analysis
comprises
multivariate
GA-MLR
(Genetic
Algorithm-Multilinear
Regression)
model
adequate
statistical
performance
(R2:
0.92,
Q2LMO:
0.86,
etc.).
QSAR
(Quantitative
Structure
Activity
Relationships)
modelling,
Py
Descriptors
were
cast
off
envisage
anticancer
potential
for
set
Pyrrolo
[1,
having
(APBIs).
The
docking
results
12
scaffolds
revealed
that
namely
6
(binding
affinity
-8.225
kcal/mol),
1
-7.8466
5
-7.8814
23
-7.8101
kcal/mol)
found
possess
highest
binding
receptor.
Furthermore,
A
post-authorization
safety
study
prediction
(PASS)
discovered
may
act
as
inhibitors.
Finally,
ADME
investigation
reveals
compound
33
6,
5,
1,
lead-like
candidate
cancer
treatment.
Future Journal of Pharmaceutical Sciences,
Год журнала:
2024,
Номер
10(1)
Опубликована: Июнь 6, 2024
Abstract
Background
Allergic
disorders,
prevalent
global
health
concerns,
afflict
a
substantial
portion
of
the
world’s
population.
These
maladies
result
from
an
exaggerated
immune
system
response
to
ordinarily
innocuous
substances,
such
as
pollen,
dust
mites,
and
specific
dietary
components.
Clinical
manifestations
this
heightened
include
itching,
swelling,
respiratory
impairment,
often
accompanied
by
releasing
mediators
like
histamine.
The
pathophysiological
mechanisms
allergy
disorders
are
intricate,
arising
complex
interplay
between
genetic
environmental
factors.
While
clinical
presentations
may
vary,
all
conditions
share
common
foundation
in
dysregulated
allergens.
Result
current
aim
study
was
identify
innovative
anti-allergic
agents
capable
inhibiting
histamine
effectively
mitigating
allergic
reactions
utilizing
computer-aided
drug
design
approach
discovery
studio
(DS)
2022
v
23.1.1
package.
overarching
identifying
potential
candidates
targeting
active
site
within
H1
receptor
complex;
therefore,
collection
4000
small
druggable
compounds
curated
ZINC,
PubChem,
DRUG
BANK
databases
sources.
Four
appeared
promising
after
assessing
docking
scores
binding
energies.
Notably,
Compound
ID
34154,
recognized
tymazoline,
showed
highest
affinity
for
3RZE,
suggesting
it
be
most
choice
more
research.
Further
chemoinformatic
ADMET
(absorption,
distribution,
metabolism,
excretion,
toxicity)
analyses
were
conducted
assess
drug-like
qualities
chosen
molecule.
In
addition,
bioisosteric
substitution
techniques
employed
enhance
tymazoline’s
characteristics.
Conclusion
Tymazoline
shows
strong
with
3RZE
verified
drug-likeness
criteria
inhibit
disorders.
Furthermore,
molecular
dynamics
(MD)
studies
corroborated
agent,
demonstrating
contact
ligand
that
is
well
defined
stable.
