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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 14, Number 5
BKCSDE 14(5)
May 20, 1993 

Structure-Activity Relationship Study on Cephalosporins with Mechanism-based Descriptors
Jun-Ho Choi, Hojing Kim*
The polarizability and the transition state energy of a cephalosporin are assumed to be theoretical indices of the permeability through the outer membrane and of reactivity of β-lactam ring with penicillin binding proteins, respectively, in Gram-negative bacteria. They are computed by AM1 method and used as variables of quantitative structure-activity relationship study. The results justify quadratic dependence of the activity on the variables. The intersection of difference volumes between β-lactamase stable cephalosporins and unstable ones manifests that the steric hindrance of 7-side chain is responsible for the β-lactamase stability.
631 - 635
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