Linear and Non Linear Quantitative Structure Anti Cancer Activity Relationship (QSACAR) Study of Hydrous Ruthenium (IV) Oxide (RuO2) Nanoparticles as Non Nucleoside Reverse Transcriptase Inhibitors (NNRTIs) and Anti Cancer Nano Drugs

Abstract

A Quantitative Structure–Anti–Cancer–Activity Relationship (QSACAR) study has been applied in a series of hydrous Ruthenium (IV) Oxide (RuO2) nanoparticles as Non–Nucleoside Reverse Transcriptase Inhibitors (NNRTIs) and also anti–cancer Nano drugs. The molecular simulation and modeling has been investigated in three dimensions (3D) autocorrelation descriptors, obtained from different weighting schemes. Analysis of the linear and non–linear Quantitative Structure–Anti–Cancer–Activity Relationship (QSACAR) simulations and models revealed a correlation coefficient and root mean square errors. The predictive ability of the simulations and models indicates that these simulations and models can be used for virtual library screening of databases for novel potent anti–cancer Nano drugs such as hydrous Ruthenium (IV) Oxide (RuO2) nanoparticles. It should be noted that hydrous Ruthenium (IV) Oxide (RuO2) nanoparticles as novel potent anti–cancer Nano drugs 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 X–Ray Diffraction (XRD) analysis and crystallography. Ab initio and Density Functional Theory (DFT) calculations have been carried out for the hydrous Ruthenium (IV) Oxide (RuO2) 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.