Synthesis, spectroscopic characterization, DFT studies, and antibacterial and antitumor activities of a novel water soluble Pd(II) complex with l-alliin

Abstract A new water soluble Pd(II) complex with l -alliin (S-allyl- l -cysteine sulfoxide) was obtained and characterized by a set of chemical and spectroscopic measurements. Elemental and mass spectrometric data are consistent with the formula [Pd(C6H10NO3S)2]. The 1H and 13C nuclear magnetic resonance (NMR) data, [1H–15N] two dimensional (2D) NMR and infrared spectroscopic measurements indicate coordination of the ligand to Pd(II) through N and O atoms. DFT studies showed that the trans isomer is the most stable and preferred geometry for the complex. The complex is soluble in water and dimethylsulfoxide. An antibiogram assay revealed that the complex possess antibacterial activity against Escherichia coli, Pseudomonas aeruginosa and Staphylococcus aureus bacterial strains in the range 125–500 μg mL−1. Antitumor assays revealed that the complex presents cytotoxic activity over HeLa cells with an estimated IC50 of 20 μmol L−1.