Sie befinden Sich nicht im Netzwerk der Universität Paderborn. Der Zugriff auf elektronische Ressourcen ist gegebenenfalls nur via VPN oder Shibboleth (DFN-AAI) möglich. mehr Informationen...
Synthesis, Physicochemical Characterization, Biological Evaluation, In Silico and Molecular Docking Studies of Pd(II) Complexes with P, S-Donor Ligands
One homoleptic (
) and three heteroleptic (
-
) palladium(II) complexes were synthesized and characterized by various physicochemical techniques, i.e., elemental analysis, FTIR, Raman spectroscopy,
H,
C, and
P NMR. Compound
was also confirmed by single crystal XRD, showing a slightly distorted square planar geometry. The antibacterial results obtained via the agar-well diffusion method for compound
were maximum among the screen compounds. All the compounds have shown good to significant antibacterial results against the tested bacterial strains,
and
except
against
. Similarly, the molecular docking study of compound
has shown the best affinity with binding energy scores of -8.6569, -6.5716, and -7.6966 kcal/mol against
and
, respectively. Compound
has exhibited the highest activity (3.67 µM), followed by compound
(4.57 µM),
(6.94 µM), and
(21.7 µM) against the DU145 human prostate cancer cell line using the sulforhodamine B (SRB) method as compared to cisplatin (>200 µM). The highest docking score was obtained for compounds
(-7.5148 kcal/mol) and
(-7.0343 kcal/mol). Compound
shows that the Cl atom of the compound acts as a chain side acceptor for the DR5 receptor residue
and the pyridine ring is involved in interaction with the
residue via arene-H, while Compound
interacts with the
residue via the Cl atom. The physicochemical parameters determined by the SwissADME webserver revealed that no blood-brain barrier (BBB) permeation is predicted for all four compounds, while gastrointestinal absorption is low for compound
and high for the rest of the compounds (
-
). As concluding remarks based on the obtained in vitro biological results, the evaluated compounds after in vivo studies might be a good choice for future antibiotics and anticancer agents.