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. 2001 Sep;15(9):819-33.
doi: 10.1023/a:1013123702720.

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

M Coll  1 , J Frau, B Vilanova, J Donoso, F Muñoz
Affiliations

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

M Coll et al. J Comput Aided Mol Des. 2001 Sep.

Abstract

Various electrostatic and structural parameters for a series of classical and non-classical beta-lactams were determined and compared in order to ascertain whether some specific beta-lactams possess antibacterial or beta-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 beta-lactams effectively inhibit the action of beta-lactamases. As shown in this work, such electrostatic parameters provide much more reliable information about the antibacterial and inhibitory properties of beta-lactams than do structural parameters.

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