Cheminformatics and System Chemistry of Cisplatin, Carboplatin, Nedaplatin, Oxaliplatin, Heptaplatin and Lobaplatin as Anti-Cancer Nano Drugs: A Combined Computational and Experimental Study

The anti-cancer Nano drugs Cisplatin, Carboplatin, Nedaplatin, Oxaliplatin, Heptaplatin and Lobaplatin were characterized by 1HNMR, 13CNMR, 31PNMR, Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR), FT-Raman, HR Mass and UV-Vis spectroscopies and also by Scanning Electron Microscope (SEM), Transmission Electron Microscope (TEM), Differential Thermal Analysis-Thermal Gravim Analysis (DTA-TGA), Energy-Dispersive X-Ray Spectroscopy (EDX) and XRay Diffraction (XRD) analysis and crystallography. Ab initio and Density Functional Theory (DFT) calculations have been carried out for the title anti-cancer Nano drugs by performing HF, PM3, MM2, MM3, AM1, MP2, MP3, MP4, CCSD, CCSD(T), LDA, BVWN, BLYP and B3LYP levels of theory using the standard 31G, 6-31G*, 6-31+G*, 6-31G(3df, 3pd), 6-311G, 6-311G* and 6-311+G* basis sets of the Gaussian 09. The computational results show that the predicted geometries can well reproduce the structural, thermodynamic and spectroscopic parameters. Predicted vibrational frequencies have been assigned and compared with experimental 1HNMR, 13CNMR, 31PNMR, Attenuated Total Reflectance Fourier Transform Infrared (ATRFTIR), FT-Raman, HR Mass and UV-Vis spectra and they are supported each other comparison between the experimental and the computational results indicates that ab initio and Density Functional Theory (DFT) HF, PM3, MM2, MM3, AM1, MP2, MP3, MP4, CCSD, CCSD(T), LDA, BVWN, BLYP and B3LYP levels of theory using the standard 31G, 6-31G*, 6-31+G*, 6-31G(3df, 3pd), 6-311G, 6-311G* and 6-311+G* basis sets of the Gaussian 09 are able to provide satisfactory results for predicting dynamic NMR shielding tensors and vibrational frequencies properties. On the basis of vibrational analyses, the structural, thermodynamic and spectroscopic properties of the title anti-cancer Nano drugs at different temperatures have been calculated.