감수성(SBC) 및 저항성(RBC) 잿빛곰팡이병균(Botrytis cinerea)에 대한 N-phenyl-O-phenylthionocarbamate 유도체들의 선택적인 살균활성에 대한 3차원적인 구조와 활성과의 관계(3D-QSAR)를 CoMFA와 CoMSIA 방법으로 검토하였다 그 결과, 통계적으로 CoMFA 모델(M5)보다 CoMSIA 모델(M7)이 양호하였으며 살균활성의 선택성에 미치는 요소는 CoMSIA 모델(M7)의 정전기장에 의존적이었다. 그러므로 CoMSIA 모델(M7)의 등고도로부터 N-phenyl 고리의 meta-위치에 음하전을 띄는 수소결합 주게에 의하여 선택성이 개선될 것으로 예상되었다.
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.
