Modeling interactions between C60 antiviral compounds and HIV protease

2015 Society for Mathematical Biology Fullerenes have generated a great deal of interest in recent years, due to their properties and potential applications in many fields, including medicine. In this paper, we study an antiviral fullerene compound which may be used to treat the human immunodeficiency virus (HIV). We formulate a mathematical model which can describe the interaction energy between the C(Formula presented.) antiviral compounds and the HIV. In particular, this paper predicts the energy and force arising from the interaction between HIV active region and the antiviral molecule which is attached to the external surface of a fullerene C(Formula presented.). These interactions are calculated based on the structure of the antiviral molecules. Our results show that the binding of fullerene C(Formula presented.) to the antiviral molecules increases the efficiency of the compound to prohibit the activity of HIV.