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Electrostatic and structural similarity of classical and non-classical lactam compounds

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Abstract

Various electrostatic and structural parameters for a series of classical and non-classical β-lactams were determined and compared in order to ascertain whether some specific β-lactams possess antibacterial or β-lactamase inhibitory properties. The electrostatic parameters obtained, based on the Distributed Multipole Analysis (DMA) of high-quality wavefunctions for the studied structures, suggest that some non-classical β-lactams effectively inhibit the action of β-lactamases. As shown in this work, such electrostatic parameters provide much more reliable information about the antibacterial and inhibitory properties of β-lactams than do structural parameters.

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Authors and Affiliations

  1. Departament de Química, Universitat de les Illes Balears, Ctra. Valldemossa, Km. 7.5, 07071, Palma de Mallorca, Illes Balears, Spain

    Miguel Coll, Juan Frau, Bartolomé Vilanova, Josefa Donoso & Francisco Muñoz

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  1. Miguel Coll
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  2. Juan Frau
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  3. Bartolomé Vilanova
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  4. Josefa Donoso
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  5. Francisco Muñoz
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Coll, M., Frau, J., Vilanova, B. et al. Electrostatic and structural similarity of classical and non-classical lactam compounds. J Comput Aided Mol Des 15, 819–833 (2001). https://doi.org/10.1023/A:1013123702720

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