Theoretical spectroscopic properties and molecular docking of platinum complexes

Vibrational bond stretching and Nuclear Magnetic Resonance (NMR) chemical shifts of Pt(dpb)Cl, Pt(Fdpb)Cl, Pt(F2dpb)Cl, and Pt(dpb)I complexes have been investigated with computational chemistry methods. 1H-NMR experimental data for Pt(dpb)I complex are compared with the proton chemical shifts values calculated by Hartree-Fock (HF) and Density Functional Theory (DFT) methods at a level of B3LYP and M062X functions with CEP-4G, CEP-31G, CEP-12G, LANL2DZ, LANL2MB, and SDD basis sets. Electrophilic and nucleophilic regions of the complexes were determined by molecular electrostatic potential (MEP). Experimental spectroscopic deficiencies, like infrared (IR) and 13C-NMR, were predicted theoretically. In addition, molecular docking studies are applied against breast, lung, ovarian, pancreatic, and melanoma cancer cell lines. It was found that the complexes were active against investigated cancer cell lines except for pancreatic one as compared to the cis-platinum. Finally, OLED material properties of platinum complexes are investigated.