Computational Insight into Biofilm Inhibitory Activity of Ketidocillinone B and C against Pseudomonas aeruginosa: A Computational Study
Research Square (Research Square),
Journal Year:
2025,
Volume and Issue:
unknown
Published: April 4, 2025
Abstract
Lymphatic
filariasis
(LF)
remains
a
significant
public
health
challenge,
particularly
in
endemic
regions
where
secondary
bacterial
infections
exacerbate
the
morbidity
associated
with
chronic
lymphedema.
Among
these
infections,
Pseudomonas
aeruginosa
stands
out
due
to
its
biofilm-forming
ability
and
resistance
conventional
antibiotics.
This
study
underscores
importance
of
targeting
P.
LF
patients,
as
biofilm-associated
are
prevalent
wounds,
complicating
treatment
increasing
healthcare
burdens.
Leveraging
molecular
docking
dynamics
simulations,
we
screened
100
fungal
polyketides
against
LasR
PqsR,
quorum-sensing
proteins
critical
biofilm
formation.
Ketidocillinone
B
(Ket
B)
C
C)
emerged
promising
candidates
notable
binding
affinities
-9.3
kcal/mol
−
9.5
LasR,
7.9
8.8
respectively.
Molecular
simulations
revealed
sustained
stability
both
compounds
within
active
sites,
energies
-82.559
kJ/mol
68.680
for
86.855
90.342
PqsR.
Pharmacokinetic
evaluations
indicated
high
gastrointestinal
absorption,
solubility,
favorable
metabolic
profiles,
Ket
exhibiting
clearance
rate
16.306
mL/min/kg
14.881
mL/min/kg.
These
findings
highlight
potential
therapeutic
agents
through
computational
investigation.
Future
experimental
validation
could
help
by
offering
novel
approach
mitigate
complications
this
neglected
tropical
disease
using
KetB
starting
scaffold.
Language: Английский
Computational insight into biofilm inhibitory activity of Ketidocillinone B and C against Pseudomonas aeruginosa: A way to combat Antibiotic Resistance among Filarial Lymphedema Patients
Discover Chemistry.,
Journal Year:
2025,
Volume and Issue:
2(1)
Published: April 26, 2025
Language: Английский