title: Modeling interactions between C₆₀ antiviral compounds and HIV protease.
abstract: 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: see text] 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: see text]. These interactions are calculated based on the structure of the antiviral molecules. Our results show that the binding of fullerene C[Formula: see text] to the antiviral molecules increases the efficiency of the compound to prohibit the activity of HIV.
authors.affiliation: Nanomechanics Group, School of Mathematics and Applied Statistics, University of Wollongong, Wollongong, NSW, 2522, Australia, hakimqaralleh@hotmail.com.
authors.forename: Hakim
authors.initials: H
authors.lastname: Al Garalleh
authors.forename: Ngamta
authors.initials: N
authors.lastname: Thamwattana
authors.forename: Barry J
authors.initials: BJ
authors.lastname: Cox
authors.forename: James M
authors.initials: JM
authors.lastname: Hill
mesh_terms: D001665:Binding Sites; D037741:Fullerenes / Q000737:chemistry* / Q000494:pharmacology; D016333:HIV Protease / Q000737:chemistry*; D017320:HIV Protease Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D015497:HIV-1 / Q000187:drug effects / Q000201:enzymology; D015498:HIV-2 / Q000187:drug effects / Q000201:enzymology; D006801:Humans; D057927:Hydrophobic and Hydrophilic Interactions; D055641:Mathematical Concepts; D008958:Models, Molecular; D013816:Thermodynamics
chemical_list: D037741:Fullerenes; D017320:HIV Protease Inhibitors; D016333:HIV Protease; C069837:fullerene C60