Quantum pharmacological studies

In this section theoretical studies on cephalosporins are discussed that have had as their premise the available facts regarding the chemical steps that these molecules undergo when they exert their antibacterial activity. In fact, the B-lactam antibiotics are ideally suited for quantum pharmacology studies because a great deal is known about their biochemical mode of action and the target receptor sites. The mode of action is discussed in detail elsewhere in these volumes. Research on the interaction of p-lactams with bacterial cell walls is an area not lacking frequent comprehensive reviews of the many impressive advances (see, e.g.. 

Applications of Quantum Pharmacology Calculations to Small Molecule Drug Studies... 

It should be noted, too, that almost all the UK developments in computational quantum pharmacology, drug design, and study of the electronic structure of carcinogenic compounds took place outside a CCP context. Why this happened is difficult to discern, but perhaps it was because conunercial sponsorship for work in these areas was more readily available than in some other areas, and so the need for collaborative endeavour was less. Indeed possibly the nature of commercial sponsorship actually discouraged collaboration. However, that may be, there were lively developments in these areas in the UK, most notably perhaps in the groups of W. G. (Graham) Richards in Oxford and in that of Colin Thomson at St. Andrews. 

Much of the current research in quantum pharmacology, as this area may be termed, is exploratory in relation to the study and design of drugs. The results obtained to this date are promising. A recent book by Kier details many of the methods and implications of this approach. 

B. Pullman and P. Courriere, "Molecular Orbital Studies on the Conformation of Pharmacological and Medicinal Compounds," the Jerusalem Symposium on Quantum Chemistry and Biochemistry V, 547 (1973). 

Quantum-chemical molecular descriptors have been actively used in the quantitative structure-activity relationship studies of biological activities [1,2,72]. In the following, examples of QSARs involving quantum-chemical descriptors and applied on the enzymatic reactivity, pharmacological activity, and toxicity of compounds are discussed. 

A. Cammarata, in Molecular Orbital Studies m Chemical Pharmacology. L. B. Kier, Ed., Academie-Verlag, Berlin, 1970. Quantum Perturbation Theory and Linear Free Energy Relationships in the Study of Drug Action. 

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