Synthesis and Characterization of New Aryl Cycloplatinated(II) Complexes Bearing 2-Phenylpyrimidine Ligand: Theoretical and Molecular Docking Investigations

The reaction of complex cis-[Pt(p-MeC6H4)2(SMe2)2], A, with one equivalent of 2-phenylpyrimidine ligand (Phpym) in acetone solvent at reflux condition gave the cycloplatinated complex [Pt(Phpym)(p-MeC6H4)(SMe2)], 1. This complex was characterized by means of NMR and HR ESI-MS(+). The absorption spectrum of this complex was investigated with UV-vis spectroscopy. In order to have a better structural vision for complex 1, its structure was optimized by density functional theory (DFT) method. The molecular docking evaluation was carried out on complex 1 and it displayed the best binding mode, the orientation and specific binding site of the complex to DNA. The substitution of labile SMe2 ligand in the complex 1 with an equivalent of triphenylphosphine (PPh3) ligand to produce complex [Pt(Phpym)(p-MeC6H4)(PPh3)], 2. The integrity of complex 2 was determined by NMR spectroscopy. Also, the computational and molecular docking details of the complex 1 was compared with its analogues complex [Pt(ppy)(p-MeC6H4)(SMe2)], 3, in which ppy = 2-phenylpyridine.