Semi-empirical quantum chemical study on structure-activity relationship in monocyclic-β-lactam antibiotics

beta -Lactam. antibiotics have been highly emphasized in theoretical research and practical synthesis for a long time. They have been the main drugs used in the clinical treatment of bacterial diseases. In this paper, PM3 semi-empirical quantum chemical method has been employed to optimize, the molecular geometry, and quantitative structure-activity relationship in 23 kinds of monocyclic-beta -lactam antibiotics systematically. Moreover, the structure-activity model of monocyclic-p-lactam antibiotics was studied. (C) 2001 Elsevier Science B.V. All rights reserved.