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KMID : 0903520070500030187
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Journal of the Korean Society of Agricultural Chemistry and Biotechnology
2007 Volume.50 No. 3 p.187 ~ p.191
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Comparative Molecular Similar Indice Analysis on Fungicidal Activity of N-phenyl-O-phenylthionocarbamate Derivatives against Rice Sheath Blight and Phytophthora Blight
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Soung Min-Gyu
Yoo Jae-Won
Jang Seok-Chan
Seong Nak-Do
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Abstract
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Comparative molecular similarity indice analysis (CoMSIA) models on the fungicidal activities of N-phenyl substituents (X) in N-phenyl-O-phenylthionocarbamate derivatives against rice sheath blight (Rhizoctonia solani: RS) and phytophthora blight (Phytophthora capsici: PC) were derived. Also, the characterizations of H-bonds between substrates and β-tubulin were discussed quantitatively. It was revealed that, from the contour maps of CoMSIA models, the H-bond acceptor field contributed the most highly to fungicidal activity for two fungi in common. It is predicted that the selectivity in the fungicidal activity between two fungi is caused by results from the roles of H-bond donor disfavor functional groups in RS and H-bond acceptor disfavor functional groups in PC when these two groups induced at meta- and para-position on the N-phenyl ring. And also, if the substituents (X) are steric disfavor group, negative charge favor groups are introduced at the metaposition in RS and H-bond acceptor group is introduced at the para-position in PC, the antifungal activity against two fungi will be likely able to be increased.
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KEYWORD
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CoMSIA models, fungicidal activity, N-phenyl-O-phenylthionocarbamates, Phytophthora capsici (PC), Rhizoctonia solani (RS)
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