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KMID : 0903520040470030351
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Journal of the Korean Society of Agricultural Chemistry and Biotechnology
2004 Volume.47 No. 3 p.351 ~ p.356
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Understanding the Protox Inhibition Activity of Novel 1-(5-methyl-3-phenylisoxazolin-5-yl)methoxy-2-chloro-4- fluorobenzene Derivatives Using Holographic Quantitative Structure-Activity Relationship (HQSAR) Methodology
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Seong Nak-Do
Song Jong-Hwan
Park Kyeng-Yong
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Abstract
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Holographic quantitative structure activity relationships (HQSAR) as 2D QSAR between the herbicidal activities against root and shoot of rice plant (Orysa sativa L.) and barnyardgrass (Echinochloa crus-galli), and structures of A=3,4,5,6-tetra-hydrophthalimino, B = 3-chloro-4,5,6,7-tetrahydro-2H-indazolyl and C = 3,4-dimethylmaleimino substituents in 1-(5-methyl-3-phenylisoxazolin-5-yl)methoxy-2-chloro-4-fluorobenzene derivatives were studied and discussed. The statistical results of four HQSAR models for the herbicidal activities against root and shoot of the two plants showed the best predictability of the herbicidal activities based on the cross-validated r2 cv (q2= 0.760~ 0.924), non cross-validated conventional coefficient (r2 ncv= 0.868~0.970) and PRESS values (0.123~0.261). The results indicated that the qualities of HQSAR models for barnyardgrass were slightly higher than that of rice plant. And also, the predictability of HQSAR models were higher (q2= HQSAR > CoMFA) than CoMFA but the conventional coefficients of HQSAR models lower (r2= HQSAR < CoMFA) than CoMFA. Moreover, from the contribution maps, it was founded that the selectivity between the two plants depends upon the 2-fluoro-4-chloro-5- alkoxyanilino and R3 substituent on the C-phenyl ring. These features suggest where to modify a molecular structure in order to improve its selective of herbicidal activities against barnyardgrass.
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KEYWORD
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holographic QSAR, 1-(5-methyl-3-phenylisoxazolin-5-yl)methoxy-2-chloro-4-fluorobenzenes, herbicidal activity, rice plant (Orysa sativa L.), barnyardgrass (Echinochloa crus-galli)
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