Bioactivity — A function of structure. VII. Modeling bioactivity of batrachotoxin analogs

Abstract

The method of mathematical description of the interrelationship between the structure of compounds and their bioactivity has been developed in recent years as an instrument for learning the intimate mechanisms of physiological activity. In general, compounds of different, relatively simple structural types, containing a limited number of functional groups, are advantageously considered as objects for modeling [i, 2]. The mathematical modeling of the bioactivity of compounds with a more complex structure, in particular, structural analogs of compounds of natural origin, was studied in isolated cases only. In this connection, it was important to evaluate the possibility of modeling the bioactivity of homologs and analogs of batrachotoxin (BCT), a derivative of pregnene, and this paper presents this subject. This compound was chosen for modeling because of the special place occupied in the pharmacology by BCT itself, as an extraordinarily effective neurotropic compound: