비교 분자장 분석 (CoMFA) 방법에 따른 1-(5-methyl-3-phenylisoxazolin-5-yl)methoxy-2-chloro-4-fluoro-benzene 유도체들의 Protox 저해 활성에 관한 이해

다국어 초록 (Multilingual Abstract)

Three dimensional quantitative structure-activity relationships (3D-QSAR) studies for the protox inhibition activities against roat and shoot of rice plant (Orysa sativa L.) and barnyardgrass (Echinochloa crus-galli) by a series of new A=3,4,5,6-tetrahydrophthalimino, B=3-chloro-4,5,6,7-tetrahydro-2H-indazolyl and C=3,4-dimethylmaleirnino group, and R-group substituted on the phenyl ring in 1-(5-methyl-3-phenylisoxazolin-5-yl)methoxy-2-chloro-4-fluorobenzene derivatives were performed using comparative molecular field analyses (CoMFA) methodology with Gasteiger-Huckel charge. Four CoMFA models for the protox inhibition activities against root and shoot of the two plants were generated using 46 molecules as training set and the predictive ability of the each models was evaluated against a test set of 8 molecules. And the statistical results of these models with combination (SIH) of standard field, indicator field and H-bond field showed the best predictability of the protox inhibition activities based on the cross-validated value r²<SUB>cv</SUB>. (q²=0.635~0.924), conventional coefficient (r² <SUB>ncv</SUB>.=0.928~0.977) and PRESS value (0.091~0.156), respectively. The activities exhibited a strong correlation with steric (74.3~87.4%), electrostatic (10.10~18.5%) and hydrophobic (1.l0~8.30%) factors of the molecules. The steric feature of molecule may be an important factor for the activities. We founded that an novel selective and higher protox inhibitors between the two plants may be designed by modification of X-subsitutents for barnyardgrass based upon the results obtained from CoMFA analyses.