title: Electrostatic and structural similarity of classical and non-classical lactam compounds.
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.
authors.affiliation: Departament de Química, Universitat de les Illes Balears, Palma de Mallorca, Spain.
authors.forename: M
authors.initials: M
authors.lastname: Coll
authors.forename: J
authors.initials: J
authors.lastname: Frau
authors.forename: B
authors.initials: B
authors.lastname: Vilanova
authors.forename: J
authors.initials: J
authors.lastname: Donoso
authors.forename: F
authors.initials: F
authors.lastname: Muñoz
mesh_terms: D000900:Anti-Bacterial Agents / Q000737:chemistry* / Q000494:pharmacology; D003198:Computer Simulation; D015195:Drug Design; D007769:Lactams / Q000737:chemistry* / Q000494:pharmacology; D008956:Models, Chemical; D008958:Models, Molecular; D055672:Static Electricity; D013329:Structure-Activity Relationship
chemical_list: D000900:Anti-Bacterial Agents; D007769:Lactams