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CoMFA and CoMSIA Analysis on the Selective Fungicidal Activity of N-phenyl-D-phenylthionocarbamate Analogues against Resistant and Sensitive Gray Mold (Botrytis cinerea)  

Soung, Min-Gyu (Peptron Inc. Rasearch Institute)
Sung, Nack-Do (Division of Applied Biology and Chemistry, College of Agriculture and Life Science, Chungnam National University)
Publication Information
The Korean Journal of Pesticide Science / v.11, no.3, 2007 , pp. 138-143 More about this Journal
Abstract
The relationships between three dimensional quantitative structure and activity relationships (3D-QSARs) for the selective fungicidal function between N-phenyl substituents of N-phenyl-O-phenyl-thionocarbamate derivatives analogues and their the fungicidal activities against resistant (RBC) and sensitive (SBC) gray mold (Botrytis cinerea) were studied quantitatively using CoMFA and CoMSIA methods. The statistical values of optimized CoMSIA (M7) model were better ($r^2$ & $q^2=CoMSIA{\gg}CoMFA$) than that of CoMFA (M5) model. And the factor influencing of the selective between the fungicidal activity against RBC and SBC was dependent on electrostatic field of CoMFA (M5) model. Therefore, it is predicted that, from the CoMSIA contour maps of CoMSIA (M7) model, the selectivity will be improved by the H-bond donor that is with negatively charged favored group at meta-position on the N-phenyl ring.
Keywords
N-phenyl-O-phenylthionocarbamate analogues; resistant and sensitive gray mold (Botrytis cinerea); selective fungicidal activity; CoMFA and CoMSIA;
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