title: A DFT study on the interaction between adsorbed silver on C₆₀ and disulfide bond.
abstract: Adsorption of a silver atom on the surface of Buckyball (C₆₀) was investigated using density functional theory (DFT). The Ag atom tends to occupy the bridge site over C--C bond in pentagon-hexagon ring junction with the binding energy of -38.33 kcal mol⁻¹. The capability of destroying S--S bond by both a single silver atom and the silver atom adsorbed on C₆₀ was also investigated by DFT calculations using dimethyl disulfide as the molecular model. The results of the natural bond orbital (NBO) and population analysis indicate that the cleavage of the S--S bond effectively occurs by the silver atom adsorbed on C₆₀. Since denaturation of disulfide bonds of envelope glycoprotein (gp) 120 is a key step in the prevention of the spread of HIV-1, the development of the proposed study is promised to HIV-1 research field.
authors.affiliation: Department of Chemistry, University of Kurdistan, Sanandaj, Iran. k.azizi@uok.ac.ir
authors.forename: Khaled
authors.initials: K
authors.lastname: Azizi
authors.forename: Ali
authors.initials: A
authors.lastname: Sohrabinia
mesh_terms: D000327:Adsorption; D000998:Antiviral Agents / Q000737:chemistry*; D004220:Disulfides / Q000737:chemistry; D037741:Fullerenes / Q000737:chemistry*; D007700:Kinetics; D008956:Models, Chemical; D011789:Quantum Theory; D012834:Silver / Q000737:chemistry*; D013499:Surface Properties; D013816:Thermodynamics
chemical_list: D000998:Antiviral Agents; D004220:Disulfides; D037741:Fullerenes; D012834:Silver; C021181:dimethyl disulfide; C069837:fullerene C60