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https://hdl.handle.net/2440/90376
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Type: | Journal article |
Title: | Modeling interactions between C60 antiviral compounds and HIV protease |
Author: | Al Garalleh, H. Thamwattana, N. Cox, B. Hill, J. |
Citation: | Bulletin of Mathematical Biology, 2015; 77(1):184-201 |
Publisher: | Springer |
Issue Date: | 2015 |
ISSN: | 0092-8240 1522-9602 |
Statement of Responsibility: | Hakim Al Garalleh, Ngamta Thamwattana, Barry J. Cox, James M. Hill |
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. |
Keywords: | Fullerene C60; Human immunodeficiency virus (HIV-1 and HIV-2); Lennard-Jones potential; van der Waals interaction; O-Carboxymethoxyl-amine; N-Carboxymethoxyl-amine; 3-Azido-3-deoxythemidine; Tris-hydroxymethyl-amine |
Rights: | © Society for Mathematical Biology 2015 |
DOI: | 10.1007/s11538-014-0056-2 |
Grant ID: | ARC |
Published version: | http://dx.doi.org/10.1007/s11538-014-0056-2 |
Appears in Collections: | Aurora harvest 7 Mathematical Sciences publications |
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