A 3D-QSAR STUDY OF ANTICOCCIDIAL TRIAZINES USING MOLECULAR SHAPE-ANALYSIS

A set of 54 anticoccidial triazine analogs were analyzed in terms of m olecular shape analysis, MSA, with the goal of constructing a three-di mensional quantitative structure-activity relationship (3D-QSAR). This same dataset was previously investigated using alternate QSAR methods including comparative molecular field analysis (CoMFA). A complete 3D -QSAR was realized using MSA which included (a) identification of the active conformation of each individual analog, (b) the relative intram olecular stability of each analog in its active conformation, (c) gene ral intramolecular stability requirements for activity, (d) a statisti cally significant correlation equation, and (e) mapping of the recepto r space explored by the analogs. The MSA-3D-QSAR indicates that the St eric shape and dipole moment of each analog governs its activity. The MSA-3D-QSAR correlation equations are more predictive than other QSARs as measured by cross-validation correlation coefficients.