Comparative molecular field analysis as a tool to evaluate mode of action of chemical hybridization agents.

摘要

The 3D-QSAR method of comparative molecular field analysis (CoMFA) was applied to three patent families of chemical hybridization agents (CHAs) in the MON21200 class of chemistry. The models for each CHA family gave good correlations between the variations in log percent male sterility and in the steric-electrostatic properties of the patent set. For all CHA families, observed sterility rates are generally higher for the sodium salts than for the corresponding esters. This is consistent with our CoMFA models which show that negative charge is favored in the region of the carboxylate group. The CoMFA models also indicated that for the MON21200 family increased steric bulk at the 4-position on the phenyl ring is associated with enhanced activity. However, for the RH0007 and the HYBRID families, male sterility is generally enhanced with increased steric bulk at the 2- or 3-position on the phenyl ring. Although the models cannot provide unambiguous conclusions about a common mode of action, similarities in the CoMFA contour maps provided some clues for a common agrophore for these three CHA families.