The
B3LYP/cc-pVDZ
basis
set
was
used
to
optimize
the
best
results
for
3-(1-(3-(5-((1-methyl
piperidin-4-yl)
methoxy)pyrimidin-2-yl)
benzyl)-6-oxo-1,6
-dihydropyridazin
-3-yl)benzonitrile
(CD).
NBO
analysis
confirm
highest
stabilization
energy
39.53
kcal/mol,
from
bonding
LP(1)
-
N22
anti-bonding
Ï€*(N21
C24).
ELF,
LOL,
ALIE,
and
RDG,
done
by
using
Multiwfn
software,
confirms
localization
delocalization
electrons.
thermodynamical
properties
electron
density
were
calculated
with
help
of
Gaussian-16w
software.
Analyses
NLO
parameters,
MEP,
UV-vis,
HOMO-LUMO
performed
five
different
solvents
(chloroform,
water,
acetonitrile,
ethanol
DMSO).
Docking
study
Autodock
we
identify
protein-ligand
interaction,
binding
score
is
-5.69
kcal/mol.
Chemical Physics Impact,
Journal Year:
2023,
Volume and Issue:
7, P. 100263 - 100263
Published: July 4, 2023
Initially,
we
have
done
the
conformational
analysis,
total
of
564
confirmations
were
available,
noted
highest
energy
value
is
56.499
and
ring
67.982.
After
getting
analysis
results,
choose
structure,
that
structure
only
used
for
further
DFT
calculations.
The
B3LYP/cc-pVDZ
basis
set
was
to
optimize
best
results
3-(1-(3-(5-((1-methyl
piperidin-4-yl)
methoxy)pyrimidin-2-yl)
benzyl)-6-oxo-1,6
-dihydropyridazin
-3-yl)benzonitrile
(CD).
NBO
confirms
stabilization
39.53
kcal/mol,
from
bonding
LP
(1)
-
N22
anti-bonding
π*(N21
C24).
ELF,
LOL,
ALIE,
RDG,
by
using
Multiwfn
software
confirmed
localization
delocalization
electrons.
thermodynamic
properties
electron
density
calculated
with
help
Gaussian-16w
software.
Analyses
NLO
parameters,
MEP,
UV-vis,
HOMO-LUMO
performed
five
different
solvents
(chloroform,
water,
acetonitrile,
ethanol,
DMSO).
docking
study
Autodock
software,
identify
protein-ligand
interaction,
binding
score
-5.69
kcal/mol.
Molecules,
Journal Year:
2023,
Volume and Issue:
28(14), P. 5340 - 5340
Published: July 11, 2023
The
synthesis
of
5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9(4H)-one
(THTQ),
a
potentially
biologically
active
compound,
was
pursued,
and
its
structure
determined
through
sequence
spectral
analysis,
including
1H-NMR,
13C-NMR,
IR,
HRMS.
Four
bacterial
four
fungal
strains
were
evaluated
for
their
susceptibility
to
the
antibacterial
antifungal
properties
THTQ
compound
using
well
diffusion
method.
impact
on
corrosion
mild
steel
in
1
M
HCl
solution
various
methods
such
as
weight
loss,
potentiodynamic
polarization
(PDP),
electrochemical
impedance
spectroscopy
(EIS),
scanning
electron
microscopy
(SEM)
analysis.
study
revealed
that
effectiveness
an
inhibitor
increased
with
concentration
but
decreased
temperature.
PDP
analysis
suggested
acted
mixed-type
inhibitor,
whereas
EIS
data
showed
it
created
protective
layer
surface.
This
occurs
due
adsorption
behavior
following
Langmuir’s
isotherm.
inhibition
potential
is
also
predicted
theoretically
DFT
at
B3LYP
Monte
Carlo
simulation.
