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

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