Approaches to the use of quantum mechanical modeling in QSAR analysis of agrochemicals

COMP 58

Donald W. Boerth, dboerth@umassd.edu1, Todd C. Andrade1, and Erwin Eder2. (1) Department of Chemistry and Biochemistry, University of Massachusetts Dartmouth, North Dartmouth, MA 02747, (2) Institute of Toxicology, University of Würzburg, Versbacher Strasse 9, D-8700 Würzburg, NA, Germany
Theoretical molecular modeling has been widely used in the design and discovery of new pharmaceuticals in medicine and to a somewhat lesser extent in the development of new pesticides for agriculture. Our research has sought to utilize computational modeling as a means of developing molecular descriptors for screening pesticides for genotoxic potential and induction of stress in crop plants, as well as for bioactivity. A combination of semi-empirical and ab initio theory coupled with density functional methods have been employed to characterize these interactions in several classes of pesticides. Electrostatic potentials have been used to establish putative sites for interactions of pesticide molecules with DNA bases and other biomolecules. These studies have been followed by modeling of the energetics of pesticide binding at these sites in the biological systems. A QSAR analysis is constructed by correlation of the computed results with available experimental descriptors.
 

Phil Magee Memorial Symposium: QSAR Reborn
1:30 PM-4:50 PM, Sunday, August 19, 2007 BCEC -- 156C, Oral

Division of Computers in Chemistry

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007