Quantitation of Chemical and Biological Effects in Steroids by Hansch-Type and Molecular Orbital Calculations

Autor: W. L. Duax, C. Hansch, M. E. Wolff, P. A. Kollman, D. G. Giannini
Rok vydání: 1976
Předmět:
Zdroj: Experientia Supplementum ISBN: 9783034857963
Popis: The nature of the relationship between chemical constitution and biological activity in steroids is of both practical and theoretical importance. Recently, we demonstrated that a given molecular modification in a steroid may exert its effect through a variety of steric [2] or inductive mechanisms [3]. Such complex relationships must be common to structure-function analyses in many drugs, and the separation of some of these variables has been greatly facilitated by the multiple parameter approach [4]. We now describe the application of this approach to steroids, for the first time. In this report we consider the anti-inflammatory activity [5a–d] of 9α-substituted cortisol derivatives (Table 1). Previous workers [5b] attempted to account for the biological influence of 9α-substituents on the basis of their inductive effects, but this factor explains only a portion of the variation (cf. Eq. 3).
Databáze: OpenAIRE