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Modeling Interactions Between C\(_{60}\) Antiviral Compounds and HIV Protease

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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\(_{60}\) 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\(_{60}\). These interactions are calculated based on the structure of the antiviral molecules. Our results show that the binding of fullerene C\(_{60}\) to the antiviral molecules increases the efficiency of the compound to prohibit the activity of HIV.

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Acknowledgments

The authors are grateful to the Australian Research council for support through the Discovery Project Scheme. They are also grateful to the provision of an UPA for HA.

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Authors and Affiliations

  1. Nanomechanics Group, School of Mathematics and Applied Statistics, University of Wollongong, Wollongong, NSW, 2522, Australia

    Hakim Al Garalleh & Ngamta Thamwattana

  2. Nanomechanics Group, School of Mathematical Sciences, University of Adelaide, Adelaide, SA, 5005, Australia

    Barry J. Cox & James M. Hill

Authors
  1. Hakim Al Garalleh
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  2. Ngamta Thamwattana
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  3. Barry J. Cox
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  4. James M. Hill
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Correspondence to Hakim Al Garalleh.

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Al Garalleh, H., Thamwattana, N., Cox, B.J. et al. Modeling Interactions Between C\(_{60}\) Antiviral Compounds and HIV Protease. Bull Math Biol 77, 184–201 (2015). https://doi.org/10.1007/s11538-014-0056-2

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  • DOI: https://doi.org/10.1007/s11538-014-0056-2

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