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.