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KMID : 0903520070500030192
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Journal of the Korean Society of Agricultural Chemistry and Biotechnology
2007 Volume.50 No. 3 p.192 ~ p.197
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3D-QSAR Analysis on the Fungicidal Activity with N-Phenylbenzenesulfonamide Analogues against Phytophthora blight (Phytophthora capsici) and Prediction of Higher Active Compounds
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Soung Min-Gyu
Kang Kyu-Young
Cho Yun-Gi
Seong Nak-Do
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Abstract
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3D-QSARs on the fungicidal activity of N-phenylbenzenesulfonamide and N-phenyl-2-thienylsulfonamide analogues (1-37) against Phytophthora blight (Phytophthora capsici) were studied quantitatively using CoMFA and CoMSIA methods. The statistical results of the optimized CoMFA (2) model (r2 cv.(q2) = 0.692 & r2 ncv.= 0.965) show better predictability and fitness than CoMSIA (2) model (r2 cv.(q2) = 0.796 & r2 ncv.= 0.958). The fungicidal activities according to the information of the optimized CoMFA (2) model were dependent upon the steric and electrostatic fields of the molecules. Therefore, from the contribution contour maps of CoMFA (2) model, it is expected that 63% contribution was caused by the steric bulk of meta-substituent (R1) on the S-phenyl ring. Also, the other contribution level of 32.9% was represented by the positive charged R4-group (R1) on the Nphenyl ring and para-substituent (R1) on the S-phenyl ring. A series of higher active compounds, R1= 3-decyl substituent (pred.pI50= 5.88) etc. were predicted based on the findings.
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KEYWORD
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CoMFA, CoMSIA, 3D-QSAR, fungicidal activity, N-phenylbenzenesulfonamides, N-phenyl-2-thienylsulfonamides, Phytophthora blight (Phytophthora capsici)
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