在水溶液中单环β-内酰胺抗生素结构与活性关系的量子化学计算

Quantum Chemistry Study of Structure-activity Relationship of Monocycle β-lactam Antibiotics in Aqueous Solution

运用半经验量子化学的AM1方法对 5种单环 β 内酰胺抗生素在水溶液中结构与活性关系进行了理论计算 ,并与其气相进行了对比 ,结果显示单环 β 内酰胺抗生素溶于水是一个放热过程 ,并给出了单环 β 内酰胺抗生素活性与结构的关系 ,其活性区域为酰胺四元环 .

lactam antibiotics have been highly emphasized in theoretic research and practical synthesis for long time which are always the main drugs used in the clinical treatment of bacterial diseases. In this paper, AM1 method of quantum chemistry has been employed to optimize the molecular geometry. The structure activity relationship in 5 kinds of monocycle β lactam antibiotics in aqueous solution is systematically studied. It shows that the dissolution of monocycle β lactam antibiotics in water is exothermic, and the activity area of monocycle β lactam antibiotics is amide tetra atomic ring.