Journal of Biomolecular Structure and Dynamics,
Год журнала:
2023,
Номер
42(12), С. 6042 - 6064
Опубликована: Июль 28, 2023
Owing
to
the
significant
gap
in
knowledge
and
understanding
of
mechanisms
antimicrobial
action
development
resistance,
optimization
therapies
therefore
becomes
a
necessity.
It
is
on
this
note,
that
study
seeks
both
experimentally
theoretically
investigate
efficiency
two
synthesized
compounds
namely;
1-((4-methoxyphenyl)
(morpholino)methyl)thiourea
(MR1)
diethyl
4-(4-chlorophenyl)-2,6-diphenyl-1,4-dihydropyridine-3,5-dicarboxylate
(HRC).
Utilizing
density
functional
theory
(DFT),
were
optimized
at
ωB97XD/6-31++G(2d,
2p)
level
theory.
This
provided
clear
explanation
for
their
distinct
reactivity
stability
potentials.
More
so,
natural
bond
orbital
(NBO)
analysis
confirmed
strong
intra
intermolecular
interactions,
which
agreed
with
calculated
parameters
states
(DOS).
Upon
assessing
efficacy
compounds,
it
was
found
they
exhibited
lower
activity
against
Enterobacter
A.
niger,
but
considerable
Moraxella.
In
contrast,
showed
higher
B.
subtilis
Trichophyton,
indicating
are
more
effective
gram-positive
bacteria
than
gram-negative
ones.
Hence,
can
be
asserted
have
superior
antifungal
antibacterial
activity.
A
fascinating
aspect
data
show
interactions
incredibly
insightful,
totally
correlating
simulations
molecular
docking
dynamics.
Therefore,
alignment
between
experimental
findings
computational
strengthens
validity
study's
conclusions,
emphasizing
significance
context
optimizing
therapies.Communicated
by
Ramaswamy
H.
Sarma
