Polycyclic aromatic compounds,
Год журнала:
2023,
Номер
unknown, С. 1 - 13
Опубликована: Окт. 23, 2023
Dibenzocycloheptene
antidepressants
are
tricyclic
(TCAs)
that
contain
the
dibenzocycloheptene
moiety
in
their
chemical
structures.
They
used
to
treat
major
depressive
disorder,
anxiety
disorders,
chronic
pain,
and
addiction.
Herein,
we
report
synthesis
of
a
pure
antidepressant
containing
named
N-(5H-dibenzo[a,d][7]annulen-5-ylidene)-2-methylpropane-2-sulfinamide
(3)
high
yield
through
condensing
(R)-tert-butanesulfinamide
with
dibenzosuberon
ketone.
Its
structure
is
elucidated
by
employing
X-ray
technique,
NMR
spectroscopy
characterization,
DFT
calculations
at
B3LYP/6-31++G(d,p)
level
theory.
The
geometrical
parameters
relatively
well
reproduced,
optimized
geometries
superimposed.
interconnects
crystalline
form
3
were
identified
analysis
its
Hirshfeld
surface
(HS)
fingerprint
plots.
highest
interatomic
contacts
found
between
H…H
58.2%
C.H
30.6%.
Further,
ADMET
(absorption,
distribution,
metabolism,
excretion,
toxicity)
pharmacokinetics,
physicochemical
properties
determined,
which
showed
may
act
as
carbonic
Anhydrase
I
inhibitor.
binding
affinity
into
site
investigated
using
molecular
docking
study.
It
forms
stable
complex
CA
energy
−7.12
kcal/mol.
ACS Omega,
Год журнала:
2025,
Номер
10(6), С. 6244 - 6257
Опубликована: Фев. 3, 2025
The
heterocyclic
compound
N-{2-[2-(5-methyl-1H-pyrazol-3-yl)acetamido]-phenyl}benzamide
monohydrate
(MPAPB)
was
synthesized
and
structurally
characterized
by
using
nuclear
magnetic
resonance
(NMR),
mass
spectrometry,
infrared
(IR)
spectroscopy.
Its
corrosion
inhibition
performance
for
C38
in
1
M
HCl
evaluated
gravimetric
weight
loss
measurements,
electrochemical
impedance
spectroscopy
(EIS),
potentiodynamic
polarization
(PDP)
techniques.
MPAPB
demonstrated
a
high
efficiency
of
90.2%
at
concentration
mM,
accompanied
substantial
decrease
the
current
density.
Electrochemical
results
revealed
that
acts
as
mixed-type
inhibitor,
reducing
both
anodic
cathodic
reactions,
while
increasing
charge
transfer
resistance
(R
p)
decreasing
double-layer
capacitance
(C
dl),
indicative
effective
surface
adsorption.
adsorption
behavior
consistent
with
Langmuir
isotherm,
suggesting
combination
physical
chemical
mechanisms.
Density
functional
theory
(DFT)
calculations
molecular
dynamics
(MD)
simulations
further
elucidated
interaction
between
steel
surface,
highlighting
role
electron-donating
heteroatoms
π-electron
systems
These
theoretical
findings
were
agreement
experimental
results,
confirming
formation
protective
layer
inhibits
corrosion.
Journal of Biomolecular Structure and Dynamics,
Год журнала:
2024,
Номер
unknown, С. 1 - 24
Опубликована: Март 5, 2024
Abietatrien-3β-ol
(ATO)
was
isolated
from
the
aerial
part
of
Nepeta
italica
subsp.
methanol-chloroform
extract
and
studied
antioxidant,
enzyme
inhibition,
DNA
protection
activities.
The
plant
fractionated
by
silica
gel
column
chromatography
using
four
different
solvents.
After
active
chloroform
fraction
divided
into
six
subfractions
under
guidance
bioactivity,
ATO
fourth
subfraction.
molecular
structure
determined
NMR
techniques
confirmed
with
literature
data.
In
antioxidant
test,
showed
excellent
DPPH˙
(IC50-1.18
±
0.11
µg/mL),
ABTS˙+
(IC50-1.82
0.00
metal
chelating
(IC50-2.90
0.05
superoxide
anion
scavenging
(IC50-11.59
0.27
reducing
power
(A0.5-21.09
1.42
H2O2
(A0.5-57.81
4.54
phosphomolybdenum
(A0.5-124.23
0.69
µg/mL)
activities
when
compared
to
standards.
potential
also
found
be
strong
in
Form
I
(47.89%)
II
(4.56%)
formations.
had
high
inhibitions
AChE
(IC50-1.25
0.04
BChE
(IC50-1.26
0.03
lipase
(IC50-7.58
tyrosinase
(IC50-9.60
µg/mL).
docking
studies,
a
binding
affinity
α-amylase
(−8.80
kcal/mol),
(−8.10
urease
kcal/mol)
enzymes.
addition,
detailing
interaction
key
enzymes
that
give
best
interactions
through
dynamics
performing
ADMET
DFT
calculations,
it
tried
explain
could
suitable
drug
candidate.
light
these
is
thought
an
effective
inhibitor
protective
molecule
against
oxidation
its
properties.
Polycyclic aromatic compounds,
Год журнала:
2023,
Номер
44(8), С. 5439 - 5459
Опубликована: Окт. 10, 2023
AbstractWe
herein
report
the
synthesis,
spectral
analysis,
DFT
calculations,
in
vitro
and
silico
biological
activities
of
novel
N'-((2-thioxo-1,2-dihydroquinolin-3
yl)methylene)isonicotinohydr-azide
with
its
Cu(II),
Co(II),
Ni(II),
Zn(II)
complexes
have
been
successfully
prepared.
The
ligand
were
characterized
by
analytical,
FT-IR,
1H
NMR,
mass,
UV–visible
spectroscopy,
molar
conductivity,
magnetic
susceptibility
measurements.
Density
Functional
Theory
(DFT)
estimations
for
at
DFT/B3LYP
level
via
6-31
G++
(d,
p)
replicate
structure
geometry.
Furthermore,
molecular
docking
ADME
calculations
also
performed
to
correlate
interpret
experimental
results.
antimicrobial
activity
study
illustrated
enhancement
free
upon
complex
formation,
Cu(II)
(MIC
25
µg
mL−1)
may
be
considered
a
promising
antibacterial
agent,
Ni(II)
as
antifungal
agent.
Also,
synthesized
metal
3.125
showed
anti-TB
against
Mycobacterium
tuberculosis.
In
antioxidant
activity,
excellent
compared
standard
drugs
studies
carried
out
Cytochrome
c
Peroxidase
(PDB
ID:
2X08).Keywords:
AntimicrobialADME-ToxantioxidantDFTisoniazidtransition
complexesquinoline
AcknowledgementsThe
authors
are
grateful
UGC-CPE,
New
Delhi
K
FIST
(VGST,
Government
Karnataka)
providing
grants
form
laboratory
facilities.
thankful
Principal,
Guru
Nanak
First
Grade
College,
Bidar
We
STIC
Cochin
University
SAIF
Punjab
University,
data.
author
BSM
thanks
UGC
funding
(2029-MRP/15-16KABA057/UGC-SWRO).
Director,
Skanda
Life
Sciences
Pvt.
Ltd.,
Sunkadakatte,
Bengaluru
studies.Disclosure
statementNo
potential
conflict
interest
was
reported
authors.
Abstract
A
series
of
novel
2‐(chloromethyl)‐5‐(3,
5‐disubstituted‐1
H
‐indol‐2‐yl)‐1,3,4‐oxadiazole
(
3
a
–
h
)
derivatives
have
been
synthesized
as
potential
COX
inhibitors,
anti‐TB,
and
anti‐oxidant
activities.
The
structures
were
confirmed
by
IR,
NMR
1
13
C)
mass
spectral
techniques.
physicochemical
properties,
ADME,
drug‐likeness
profile
for
the
compounds
evaluated
SwissADME.
Based
on
our
interest
in
indole
chemistry
SAR
study,
foresaid
examined
vitro
inhibitory
activity,
antioxidant
ADME
studies
disclosed
newly
compounds.
,
b
c
recognized
outstanding
COX‐II
inhibitions
with
IC
50
values
0.28,
0.24,
0.45
μM
compared
to
standard
drugs.
,and
showed
anti‐TB
activity
MIC
value
0.78
μg/mL.
attested
at
10
μg/ml
rate
inhibition
66.52
%,
68.25
65.95
%
respectively.
Finally,
molecular
docking
carried
out
cyclooxygenase‐2
PDB
ID:
6COX
),
M.
tuberculosis
enoyl
reductase
(INHA)
complexed
1‐cyclohexyl‐
N
‐(3,5‐dichlorophenyl)‐5‐oxopyrrolidine‐3‐carboxamide
4TZK
cytochrome
peroxidase
2X08
all
derivatives.
selected
taken
their
dynamic
studies.
ACS Omega,
Год журнала:
2025,
Номер
10(2), С. 2069 - 2080
Опубликована: Янв. 6, 2025
The
objective
of
the
study
was
to
synthesize
tetrazole
molecules
featuring
nitro
groups
positioned
at
para
and
meta
locations.
We
aimed
assess
their
effectiveness
in
inhibiting
corrosion
mild
steel
a
1
M
HCl
solution
298
K.
Tetrazoles
with
2,5-disubstitution
were
created
using
[3
+
2]
cycloaddition
N-alkylation
techniques,
particular
emphasis
on
synthesizing
that
contain
groups.
Tafel
polarization
experiments,
which
employ
curve
approach,
used
inhibition.
Furthermore,
quantum
chemical
calculations
density
functional
theory
Monte
Carlo
simulations
investigate
connection
between
molecular
structure
produced
tetrazoles
efficacy
as
inhibitors.
results
showed
2,5-disubstituted
exhibited
high
inhibition
efficiencies,
compounds
P1
P2
achieving
rates
82.7
94.6%,
respectively,
concentration
10–4
M.
confirmed
synthesized
tetrazoles,
while
theoretical
supported
experimental
outcomes,
establishing
strong
correlation
performance.
ACS Omega,
Год журнала:
2025,
Номер
10(2), С. 2116 - 2129
Опубликована: Янв. 7, 2025
The
goal
of
this
study
was
to
synthesize
and
evaluate
new
antimicrobial
compounds.
We
specifically
focused
on
the
development
2,5-disubstituted
tetrazole
derivatives
containing
O-methyl-2,3-O-isopropylidene-(D)-ribofuranoside
groups
through
N-alkylation
reactions.
synthesized
compounds
were
characterized
using
1H
13C
nuclear
magnetic
resonance
(NMR)
spectroscopy.
Their
antibacterial
activity
tested
against
Pseudomonas
aeruginosa,
Escherichia
coli,
Streptococcus
fasciens,
Staphylococcus
aureus.
Density
functional
theory
(DFT)
applied
examine
electronic
properties,
including
highest
occupied
molecular
orbital
(HOMO)–least
unoccupied
(LUMO)
gap,
hardness,
softness,
density
states
(DOS),
electrostatic
potential.
Additionally,
crystal
structure
modeling
protein
7AZ5
performed
binding
affinities
hydrophobic
interactions
hydrogen
bonding.
Molecular
dynamics
simulations
carried
out
for
100
ns
OPLS_2005
force
field
re
investigate
stability
3c
5c
into
site.
Root-mean-square
deviation
(RMSD),
root
mean
square
fluctuation
(RMSF),
intermolecular
analysis
showed
that
these
two
may
gave
relative
Several
N-ribofuranosyl
displayed
a
strong
activity.
Compounds
1c
particularly
effective,
with
minimum
inhibitory
concentration
(MIC)
15.06
μM
13.37
μM,
respectively,
E.
coli
S.
aureus
both
surpassing
efficacy
chloramphenicol
(19.34
μM)
ampicillin
(28.62
μM).
These
also
energies
in
modeling,
indicating
DNA
polymerase
sliding
clamp
coli.
show
promise
as
potent
agents
notable
chemical
favorable
profiles.
findings
suggest
serve
valuable
leads
drugs.
Molecules,
Год журнала:
2024,
Номер
29(16), С. 3855 - 3855
Опубликована: Авг. 14, 2024
This
study
reports
the
synthesis
of
2-thioxo-1,3-dithiol-carboxamides
(TDTCAs)
under
mild
conditions
at
room
temperature
using
HBTU
as
a
coupling
agent,
which
significantly
improved
amide
bond
formation.
The
synthesized
compounds
were
characterized
several
analytical
techniques,
including
1H
and
13C
NMR
spectroscopy,
HRMS,
confirming
their
intended
structures
structural
integrity.
A
DFT
computational
B3LYP/6-31G(d,p)
level
was
conducted
on
four
to
compare
electronic
properties
molecular
structures.
results
showed
that
these
demonstrated
antispasmodic
effects
jejunum
contractions.
Molecular
docking
revealed
c
d
displayed
highest
scores
potassium
voltage-gated
calcium
channels
adrenergic
receptors.
In
summary,
exhibit
effects,
potentially
blocking
alpha-adrenergic
receptors
channels,
thus
providing
scientific
basis
for
potential
use
in
treating
gastrointestinal
disorders.