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잿빛곰팡이병균(Botrytis cinerea)에 대한 N-Phenyl-O-phenylthionocarbamate 유도체들의 살균활성에 관한 3D-QSAR 분석
성낙도(Nack-Do Sung),박기한(Kee-Han Park),장석찬(Seok-Chan Jang),성민규(Min-Kyu Soung) 한국농약과학회 2007 농약과학회지 Vol.11 No.2
Three dimensional quantitative structure-activity relationships (3D-QSARs) on the fungicidal activity of N-phenyl-O-phenylthionocarbamate analogues against resistant and sensitive gray mold (Botrytis cinerea) (RBC & SBC) were studied quantitatively using CoMFA and CoMSIA methods. The correlation coefficient and predict- ability of optimized CoMFA model with the atom based fit alignment were better (r² & q²=CoMFA≫CoMSIA) than that of CoMSIA model. And statistical values of the models on the fungicidal activity against SBC were showed higher (r²=SBC≫RBC) than that of RBC. In CoMFA models, steric field on the activity was more influnced than electrostatic field. And in case of CoMSIA models, the influence of CoMSIA field on the activity against RBC and SBC was differ from each other but the influence of H-bond donor field was same to the two fungi. It is revealed that the selectivity factor with CoMF A model on the fungicidal activity between the two fungi was caused on the difference of steric field. Therefore, it is predicted that the large steric field with meta- and para-substituents on the N-phenyl ring will be improved to the fungicidal activity with SBC.