Computational studies of bicyclic lactams; penems and cephems which are important pharmacophores have been studied using high ab initio computational techniques. This is to answer the underlying questions of the primary driving force affecting acylation of β -lactam ring by the Sulfhydryl group of transpeptidases as in <i>Mycobacterium tuberculosis</i>. β-lactam antibiotics prompt their activity by inhibiting the transpeptidase enzyme. The ring strain, force constant and chemical reactivity was calculated using G3/B3LYP method. Our result suggests that ring strain to a large extent is not only the driving force but based on thermochemical and electronic effect.

Molecular modelling on the driving force the acylation of β -lactam antibiotics

255th National Meeting (2018)

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