Structure analysis of giant glycofullerene as inhibitor Ebola virus infection

Identifier:  TFG:1177

Handle: https://hdl.handle.net/20.500.11797/TFG1177

Authors:  AZMANI, KHALID

Abstract:
Abstract Recently, innovative systems combining fullerenes and carbohydrates were explored by Prof. Nazario Martin and co-workers. They synthesized tridecafullerenes in which contains 12 haxakis adduct of C60 surrounded by 10 sugars each one. The 12 fullerenes are covalently connected to a central C60 core with pseudo-Th symmetry. These compounds showed an activity in contact with the Ebola virus. The present work is an introduction to theoretical study of a specimen synthesized by Martin and co-workers trying to confirm the structure and high symmetry provide by the experimental data, as well as, the considerable compaction of the supermolecule largely defined by the presence of large numbers of hydrogen bonds. The supermolecule is built by GaussView and the semiempirical PM6 method is applied to optimize the supermolecule using MOPAC package. PM6-DH2 method is used as a correction of energy values to define the hydrogen bonds with more accuracy. In the present work, the nomenclature SB-n is used, where SB means SuperBall and n means number of C60 units considerate. For example, the global molecule is named SB-13.