3D-QASR Study of Quinoline-2,4-dione Derivatives Against Wheat Leaf Rust

Abstract

Abstract: Comparative Molecular Field Analysis(CoMFA) method and Comparative Molecular Similarity Indices Analysis(CoMSIA) method were applied to study the three dimentional quantitative structure activity relationship(3D-QSAR) of 21 compounds of 2H-quinoline-2,4-dione derivatives against wheat leaf rust.The best 3D-QSAR model could be obtained by using CoMFA approach with a cross-validated q²of 0.638.Ab initio quantum chemistry method was also used to study the frontier molecular orbital and electrostatic potential of the compounds with high activities, while HOMO might play an important role when the carbonyl oxygen in the compounds forming H-bonds with the receptor, which contributed to their bioactivity.The resulted QSAR model provided a guidance to design more potent compounds.

Key words: 2H-Quinoline-2,4-diones derivatives, 3D-QSAR, CoMFA, CoMSIA, Ab initio calculation

CLC Number:

O621

TrendMD:

WANG Jian-Guo, FU Xin-Liang, WANG You-Ming, MA Yi, LI Zheng-Ming, ZHANG Zu-Xin . 3D-QASR Study of Quinoline-2,4-dione Derivatives Against Wheat Leaf Rust[J]. Chem. J. Chinese Universities, 2003, 24(11): 2010.

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3D-QASR Study of Quinoline-2,4-dione Derivatives Against Wheat Leaf Rust

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