Theoretical spectroscopic electronic elucidation with polar and non-polar solvents (IEFPCM model), molecular docking and molecular dynamic studies on bendiocarb -antiallergic drug agent
P. Divya,
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V.S. Jeba Reeda,
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S. Selvaraj
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et al.
Journal of Molecular Liquids,
Journal Year:
2024,
Volume and Issue:
404, P. 124895 - 124895
Published: May 8, 2024
Language: Английский
Vibrational spectra, molecular structure, electronic, pharmaceutical and bonding nature of (4S)-4-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-7,8-diol - anti hypertension agent
J.D. Marlin Leena,
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S. Stella Mary,
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P. Sangeetha
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et al.
Chemical Physics Impact,
Journal Year:
2024,
Volume and Issue:
8, P. 100532 - 100532
Published: Feb. 8, 2024
Several
factors,
including
environment,
behaviours,
and
heredity,
influence
the
development
of
hypertension.
The
title
compound
dopamine
D1
receptor
agonist
named
(4S)-4-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-7,8-diol
(4S4D4T)
is
one
most
important
neurotransmitters
associated
with
numerous
neural
disorders.
Using
DFT
quantum
chemical
simulations,
vibrational,
electrical,
structural
possessions
heading
were
predicted.
To
carry
out
computational
investigations,
a
highly
compatible
method
entitled
B3LYP
basis
set
was
adopted.
Vibrational
Modes
functional
groups
PED
values
calculated
using
VEDA
software
to
compute
geometric
dimensions
assign
fundamental
vibrations.
gas
solvent
phases,
MEP
differentiates
between
nucleophilic
electrophilic
sites
creates
distribution
for
charge
molecules.
observed
wavelength
(TDSCF)
UV-Vis
spectra
various
solvents
phases
compared.
NBO
approach
provides
an
understanding
electron
delocalization
that
results
from
hyperconjugation.
FUKUI
analysis
used
determine
area
site
reaction.
Electron
density's
topological
carried
QTAIM
theory.
ADME
(Absorption,
Distribution,
Metabolism,
Excretion)
profiles
are
produced
Swiss
online
tool.
In
summary,
this
dissertation
offers
thorough
examination
evaluates
impact
particular
pharmaceuticals
on
solvation
enzyme
efficiency
combination
spectral
quantitative
computing
methodologies.
Therefore,
plans
further
research
can
profit
immensely
by
information
gathered.
protein-ligand
docking
Auto
Dock
proteins
suggest
molecule
has
pharmaceutical
properties
against
receptors.
Language: Английский
A comparative theoretical study on the structural, spectral, microtopology exploration ( ELF, RDG, IRI, TDM), NBO and nonlinear optical properties of Red170 from different solvents and substituents
Dyes and Pigments,
Journal Year:
2024,
Volume and Issue:
232, P. 112426 - 112426
Published: Sept. 2, 2024
Language: Английский