The role of silicon in drug discovery: a review
RSC Medicinal Chemistry,
Год журнала:
2024,
Номер
15(10), С. 3286 - 3344
Опубликована: Янв. 1, 2024
This
review
aims
to
highlight
the
role
of
silicon
in
drug
discovery.
Язык: Английский
Green Synthesis of Pyrrole Derivatives Catalyzed by Molecular Sieves: DFT, ADMT, and Molecular Docking Investigations
ChemistrySelect,
Год журнала:
2024,
Номер
9(9)
Опубликована: Фев. 29, 2024
Abstract
A
new
synthetic
methodology
for
the
preparation
by
a
different
alternative
method
of
five
aryl
pyrrole
derivatives
is
produced
from
corresponding
ketoximes,
giving
diverse
five‐membered
N‐heterocycles
in
satisfactory
yields.
For
first
time
literature,
catalyst
molecular
sieves
were
described.
The
simplicity
and
high
response
yield
this
procedure
are
its
standout
qualities.
Additionally,
spectroscopic
techniques
(FT‐IR,
1
H
NMR,
13
C
elemental
analysis)
used
to
confirm
structures
all
synthesized
compounds.
FT‐IR
NMR
computations
with
B3LYP/6‐311G**
level
utilizing
G09
W
package
performed
compare
observed
data
evaluate
structural
confirmation
novel
derivatives.
Then,
lipophilic
characterization
water
solubility
computed
enlighten
physicochemical
attitude.
ADMT
properties
calculated
elucidate
possible
bioavailability
tendencies
compounds
adverse
behaviour
terms
both
medicinal
environmental.
FMO
analyses
also
conducted
indicate/show
reactivity
regions.
docking
optimized
molecules
against
Bovine
Serum
Albumin
Leukemia
Inhibitory
Factor.
In
conclusion,
study
underscores
crucial
role
green
chemistry
principles
developing
methodologies,
using
environmentally
benign
catalysts
like
zeolite
3
Å.
Язык: Английский
Advancing Pyrrole Synthesis through DDQ Catalysis: A Comprehensive Research Incorporating DFT, ADMT, and Molecular Docking Analysis
ChemistrySelect,
Год журнала:
2024,
Номер
9(2)
Опубликована: Янв. 11, 2024
Abstract
The
construction
of
pyrroles
is
an
important
heterocyclic
group
comprising
many
compounds
with
interesting
properties
that
have
led
to
numerous
applications
in
various
fields.
We
delineate
a
new
synthetic
method
for
the
rapid
tree‐substituted
from
readily
available
ketoximes
as
starting
materials
and
also
mechanism
has
been
proposed.
It
presented
substituted
were
efficiently
synthesized
high
yields
(up
81
%
yield)
through
cyclization
reaction
mediated
by
2,3‐dichlor‐5,6‐dicyanobenzoquinone
(DDQ).
Utilizing
this
protocol
pyrrole
derivatives
diethyl
acetylene
dicarboxylate
(DEAD).
then
developed
dehydrogenation
formation,
studied
detail,
all
analyzed
detail
spectroscopic
techniques
(FT‐IR,
1H
NMR,
13CNMR)
which
compared
computational
data
estimated
at
B3LYP/6‐311G**
level.
thermochemical
electronic
evaluated
after
optimizing
confirming
equilibrium
structures.
ADMT
scores
considered
estimate/elucidate
possible
bioavailability
tendencies
well
toxicity.
In
addition,
interactions
optimized
molecules
molecular
docking
methods
against
BSA
“Bovine
Serum
Albumin”
LIF
“Leukemia
Inhibitory
Factor”.
results
obtained
study
will
ideally
provide
fundamental
source
contemporary
drug
design
terms
both
key
underlying
reactivity
features
Язык: Английский
The solvatochromic effect of functionalized 6-aminoracil derivatives in light of DFT: FT-IR, TD-DFT, NBO, and FMO studies
Optik,
Год журнала:
2024,
Номер
302, С. 171735 - 171735
Опубликована: Март 7, 2024
Язык: Английский
An efficient new method of ytterbium(III) triflate catalysis approach to the synthesis of substituted pyrroles: DFT, ADMET, and molecular docking investigations
Computational Biology and Chemistry,
Год журнала:
2023,
Номер
106, С. 107930 - 107930
Опубликована: Июль 20, 2023
Язык: Английский
Vibrational (FT-IR), electronic (UV-Vis), thermodynamic, and NBO analyses of amide ↔ imide forms of articaine: a computational perspective on prototropic tautomerism
Molecular Physics,
Год журнала:
2023,
Номер
122(10)
Опубликована: Ноя. 8, 2023
Herein,
the
molecular
structures
of
amide
↔
imide
tautomers
articaine
(ART)
were
computationally
investigated
at
DFT/B3LYP/6–311++G
(d,p)
methodology.
Experimental
FT-IR
and
UV-Vis
characterisation
results
ART
compared
with
theoretical
(ART-A)
(ART-I)
forms.
Thermodynamic
parameters
computed
for
each
phase
revealed
that
tautomer
was
preferred
energy
values
in
range
11.9–13.8
kcal/mol.
The
modification
surface
properties
as
a
function
prototropic
tautomerism
molecule
studied
by
electrostatic
(ESP)
analysis.
Frontier
orbital
(FMO),
natural
bond
(NBO),
nonlinear
optical
(NLO)
analyses
performed.
It
is
gap
ART-I
(4.670–4.738
eV)
are
slightly
higher
than
those
corresponding
phases
ART-A
(4.515–4.586
eV).
Therefore,
it
can
be
concluded
form
exhibits
lower
chemical
reactivity
to
form.
Regarding
NLO
characteristics,
dipole
moment
(μtot),
mean
polarisability
(αtot),
first-order
hyperpolarisability
(βtot)
have
been
reported.
determined
βtot
(0.653
×
10−30
esu)
(0.710
approximately
twice
value
standard
urea.
Язык: Английский
Geranial benzeri -dienlerin İlaç Benzerliği ve ADMT Özelliklerine İlişkin Hesaplamalı Analizler
Ordu Üniversitesi Bilim ve Teknoloji Dergisi,
Год журнала:
2023,
Номер
13(2), С. 174 - 192
Опубликована: Дек. 29, 2023
This
research
aims
to
analyze
the
drug
development
potential
of
geranial,
a
naturally
occurring
compound
known
for
its
medicinal
properties,
through
in-depth
ADMT
(Absorption,
Distribution,
Metabolism,
and
Toxicity)
profiling
Density
Functional
Theory
(DFT)
calculations,
at
B3LYP/6-311G**
level
basis
set.
The
optimized
confirmed
structures
data
set
were
used
further
computations.
FMO
"Frontier
Molecular
Orbital"
energies
MEP
"Molecular
Electrostatic
Potential"
considered
elucidate
possible
reactivity
features
regions
molecules,
respectively.
Concurrently,
DFT
calculations
helped
compound's
electronic
properties
structural
stability,
affirming
suitability
development.
These
findings
emphasize
compounds
structurally
related
geranial
in
pharmaceutical
field
underline
necessity
similar
evaluations
novel
candidates,
ensuring
safety
efficacy
while
mitigating
risks
human
health
environment.
Язык: Английский