A DFT study on the interaction between adsorbed silver on C60 and disulfide bond

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 CC bond in pentagon–hexagon ring junction with the binding energy of −38.33 kcal mol−1. The capability of destroying SS 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 SS 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.

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► DFT calculations confirm the physisorption of an Ag atom on the surface of C60.
► Disulfide bond of dimethyl disulfide can be destroyed by Ag atom adsorbed on C60.
► Ag–C60 may be investigated as an Anti HIV-1 agent in future.