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Assessment of Stereochemical Properties of Fullerenes and CNTs as Potential Targeted Nano-scaled Compounds in the Treatment of Neurodegenerative and Tumor Cell

April 09, 2020


AbstractOxidation of the cells in the human organ causes tumor but information on the subcellular localization of oxidative molecules has not been known in detail. It is highly desirable to find the properties of Reactive Oxygen Species (ROS) and oxidative reactions in biomembranes in human cells on a nano-scaled level for the proper mechanism of carcinogenesis.
In this project, hydrated Fullerenes(C60/C40-HyFn) and  functionalized Carbon Nanotubes(CNTs) molecules were thermodynamically studied. Fullerenes and CNTs are considered as potential targeted nano-scaled compounds in the treatment of tumor cells to determine whether the molecules stabilize or destabilize the molecules.  The Auto Optimize Tool in the computational software was used for each Carbon Nanotubes(CNTs) and hydrated Fullerene derivatives modeled in this project to determine its optimization energy. The Universal Force Field (UFF) option was selected for all the molecules modeled.

Keywords – Nanotubes(CNTs), Hydrated Fullerenes(C60/C40-HyFn), Auto Optimize Tool, Carcinogenesis


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