Comparative molecular field analysis of anticoccidial triazines.
Comparative molecular field analysis (CoMFA) of 2-(substituted phenyl)-1,2,4-triazine-3,5(2H,4H)-diones (triazines henceforth) resulted in an excellent correlation of their anticoccidial potencies with their physical properties. Two items about this work are notable: (i) the biological data are from a whole animal infectious disease model; and (ii) for the best results CoMFA required columns of measured "lipophilicity" and "acidity" data in addition to the calculated data in the steric field and electrostatic field columns. CoMFA resulted in a quantitative description of the major steric and electrostatic field effects, and gave significant new insights to factors governing potency. The model was used to "predict" the potencies of diverse triazines not used in making the model itself.
McFarland
J W
JW
Central Research Division, Pfizer Inc., Groton, Connecticut 06340.
D003049:Coccidiostats / Q000737:chemistry* / Q000494:pharmacology; D003198:Computer Simulation; D008968:Molecular Conformation; D013329:Structure-Activity Relationship; D014227:Triazines / Q000737:chemistry* / Q000494:pharmacology
D003049:Coccidiostats; D014227:Triazines