Cheminformatics and Computational Chemical Biology

Biography

Biography: Ram Charitra Maurya

Abstract

Herein, we report the synthesis of ruthenium(II) hydride carbonyl complex containing benzoyl pyridine as a co-ligand. The complex has been examined for C, H, N elemental analysis, infrared and UV-Visible spectroscopy including the determination of decomposition temperature and cyclic voltammetry as well. Moreover, Gaussian 09W software package has been employed to carry out the quantum chemical studies. Triphenylphosphine (Tpp), Benzoyl Pyridine (bpy) and the [RuHCl(CO)(bpy)(Tpp)] complex have been separately optimized at the reliable level of theory using ab initio, semi-empirical and DFT methods. AM1 and PM6 have been applied for ligands and the complex, respectively. HF level of theory, AM1/PM6 and DFT based simulated frequencies have been manipulated to arrive at the computational thermo chemistry and energetics of the involved compounds. The DFT calculations with Becke-3–Lee–Yang–Parr (B3LYP)/6-31G and B3LYP/LANL2DZ combinations were used. TD-DFT speculation has also been introduced to infer the CO-releasing ability in the target compound and has been proven as an effective CO releaser at the cost of visible range of electromagnetic radiation. In vitro cell viability tests against COLO-205 human cancer cells have also been carried out with regard to the complex. MTT based cell toxicity studies of [RuHCl(CO)(PPh3)3] and [RuHCl(CO)(bpy)(PPh3)], have revealed the model complex as an excellent anticancer agent. From IC50 values of 53 in case of former and of 40 in the later, it establishes that latter bears more antiproliferative potential.