Theoretical and Physicochemical Studies on β-Lactam Antibiotics

摘要: Publisher Summary This chapter explores computer experiments by using computers as an experimental tool to predict molecular properties. It describes the methods which are used relevant presents theoretical and physicochemical studies on β-lactam antibiotics. The accumulating evidence from both other physico-chemical of antibiotics points toward importance reactivity ring one determinant antibacterial activity. relationship between activity is seen in structural data X-ray analysis, hydrolysis rate measurements, reactivity. concept modeling a computer, critical biochemical step mode action drug, has been shown be illuminating. Noteworthy for their usefulness have transition state energy charge distributions at carbonyl obtained quantum mechanical calculations cephalosporin structures. In effect, these computer-calculated indices reflect compound's intrinsic activity, that is, capability inhibit cell wall enzyme once antibiotic molecule reaches active site after passing through outer membrane avoiding any β-lactamases vicinity. increased transpeptidases carboxypeptidases implies become more reactive β-lactamases.