Stereo-chemical Analysis of Nano-scaled Biomolecules and Reactive Oxygen Species (ROS) in Cancer Disease

Multiple pathways through oxidative stress can cause cancer via cell injury. The oxidative reactions in biomembranes are particularly important, because it can result in the impairment of lipid–protein interaction, modification and fragmentation of membrane proteins. A free-radical chain reaction capable of propagating in space is the major oxidative reaction in biomembranes. Information on the subcellular localization of oxidative stress is not provided in detail so far. It is highly desirable to visualize the activities of Reactive Oxygen Species (ROS) causing cancer and antioxidants in living cells on a nano-scaled level for the proper mechanism of the role of fullerene derivatives and metal oxides. This project aims to determine the thermodynamic stability of various compounds used in cancer treatment using a computational chemistry. Density Functional Theory (DFT) is used in order to model the electron properties of the fullerenes and metal oxide compounds. Molecular editing programs such as Avogadro and Chemcraft allow performing such computations for those compounds. The programs show the optimized geometry energy levels and they fully determines the theoretical values of the structure’s atomic properties.