A DFT study on the interaction between adsorbed silver on C-60 and disulfide bond

作者：Azizi Khaled^*; Sohrabinia Ali

来源：Journal of Molecular Graphics and Modelling, 2012, 38: 354-359.

DOI：10.1016/j.jmgm.2012.06.003

• C-60 fullerene
• Silver atom
• Disulfide bond
• DMDS
• HIV-1/gp 120

Adsorption of a silver atom on the surface of Buckyball (C-60) 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 -3833 kcal mol(-1). The capability of destroying S-S bond by both a single silver atom and the silver atom adsorbed on C-60 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 C-60. 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.

• 出版日期2012-9