Abstract
A Fullerene based system is modified in order to increase its solubility and enhance its ability to carry a protein-like structure. The modified structure, which is proposed to act as HIV-1 protease inhibitor, is [C60–C2H4N–(2,4- XCOCH2OH)C6H4], where the X atom is either O, S or Se. The geometry optimization, vibrational spectra and thermodynamics were performed using semiempirical quantum mechanical PM3 method in order to study the proposed compounds. Furthermore, the quantitative structure activity relationship (QSAR) properties of the compounds are calculated at the same level of theory. Results indicate a possible use of the investigated structures as HIV-1 protease inhibitors. The compounds containing oxygen is more stable as compared to the other two compounds.
Keywords: Fulleropyrrolidine, HIV-1 Protease, Hydroxymethylcarbonyl group (HMC), Molecular modeling, QSAR, hydrophilic, chalcogen atoms, polarizability, hydroxyl groups, agrochemicals, mono-functionalization, ring-junction
Mini-Reviews in Medicinal Chemistry
Title:Fullerene Derivative as Anti-HIV Protease Inhibitor: Molecular Modeling and QSAR Approaches
Volume: 12 Issue: 6
Author(s): M. Ibrahim, N. A. Saleh, W. M. Elshemey and A. A. Elsayed
Affiliation:
Keywords: Fulleropyrrolidine, HIV-1 Protease, Hydroxymethylcarbonyl group (HMC), Molecular modeling, QSAR, hydrophilic, chalcogen atoms, polarizability, hydroxyl groups, agrochemicals, mono-functionalization, ring-junction
Abstract: A Fullerene based system is modified in order to increase its solubility and enhance its ability to carry a protein-like structure. The modified structure, which is proposed to act as HIV-1 protease inhibitor, is [C60–C2H4N–(2,4- XCOCH2OH)C6H4], where the X atom is either O, S or Se. The geometry optimization, vibrational spectra and thermodynamics were performed using semiempirical quantum mechanical PM3 method in order to study the proposed compounds. Furthermore, the quantitative structure activity relationship (QSAR) properties of the compounds are calculated at the same level of theory. Results indicate a possible use of the investigated structures as HIV-1 protease inhibitors. The compounds containing oxygen is more stable as compared to the other two compounds.
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Cite this article as:
Ibrahim M., A. Saleh N., M. Elshemey W. and A. Elsayed A., Fullerene Derivative as Anti-HIV Protease Inhibitor: Molecular Modeling and QSAR Approaches, Mini-Reviews in Medicinal Chemistry 2012; 12 (6) . https://dx.doi.org/10.2174/138955712800493762
DOI https://dx.doi.org/10.2174/138955712800493762 |
Print ISSN 1389-5575 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5607 |
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