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Issue 23, 1994
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Theoretical investigation of steroidal inhibitors of glucose-6-phosphate dehydrogenase

Abstract

Calculations using the PM3 semi-empirical method upon 22 steroids related to androstane are used in an analysis of their activity as inhibitors of glucose-6-phosphate dehydrogenase. Structures and charges have been used to generate similarity indices and electrostatic potential maps upon the molecular surfaces. The similarity indices have given a reasonably good correlation with biological activity, whilst the potential maps have indicated a region of interest upon the surface of the inhibitors, the presence of which could not have been deduced without a study of the electrostatics within the molecules.

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Article type: Paper
DOI: 10.1039/FT9949003533
J. Chem. Soc., Faraday Trans., 1994,90, 3533-3537

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    Theoretical investigation of steroidal inhibitors of glucose-6-phosphate dehydrogenase

    M. H. Charlton and C. Thomson, J. Chem. Soc., Faraday Trans., 1994, 90, 3533
    DOI: 10.1039/FT9949003533

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