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Issue 35, 2013
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Receptor- and ligand-based study of fullerene analogues: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations

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Abstract

Fullerene and its derivatives have potential antiviral activity due to their specific binding interactions with biological molecules. In this study fullerene derivatives were investigated by the synergic combination of three approaches: quantum-mechanical calculations, proteinligand docking and quantitative structure–activity relationship methods. The proteinligand docking studies and improved structure–activity models have been able both to predict binding affinities for the set of fullerene-C60 derivatives and to help in finding mechanisms of fullerene derivative interactions with human immunodeficiency virus type 1 aspartic protease, HIV-1 PR. Proteinligand docking revealed several important molecular fragments that are responsible for the interaction with HIV-1 PR. In addition, a density functional theory method has been utilized to identify the optimal geometries and predict physico-chemical parameters of the studied compounds. The 5-variable GA-MLRA based model showed the best predictive ability (r2training = 0.882 and r2test = 0.738), with high internal and external correlation coefficients.

Graphical abstract: Receptor- and ligand-based study of fullerene analogues: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations

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Publication details

The article was received on 28 Apr 2013, accepted on 02 Jul 2013 and first published on 05 Jul 2013


Article type: Paper
DOI: 10.1039/C3OB40878G
Citation: Org. Biomol. Chem., 2013,11, 5798-5808
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    Receptor- and ligand-based study of fullerene analogues: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations

    L. Ahmed, B. Rasulev, M. Turabekova, D. Leszczynska and J. Leszczynski, Org. Biomol. Chem., 2013, 11, 5798
    DOI: 10.1039/C3OB40878G

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