A 3D-QSAR study of anticoccidial triazines using molecular shape analysis.

A set of 54 anticoccidial triazine analogs were analyzed in terms of molecular shape analysis, MSA, with the goal of constructing a three-dimensional 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 intramolecular stability of each analog in its active conformation, (c) general intramolecular stability requirements for activity, (d) a statistically significant correlation equation, and (e) mapping of the receptor space explored by the analogs. The MSA-3D-QSAR indicates that the steric 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.