Electrostatic and structural similarity of classical and non-classical lactam compounds.
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.
Coll
M
M
Departament de Química, Universitat de les Illes Balears, Palma de Mallorca, Spain.
Frau
J
J
Vilanova
B
B
Donoso
J
J
Muñoz
F
F
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
D000900:Anti-Bacterial Agents; D007769:Lactams