DOI QR코드

DOI QR Code

QSAR Studies on the Inhibitory Activity of New Methoxyacrylate Analogues against Magnaporthe grisea (Rice Blast Disease)

  • Song, Young-Seob (Korea Research Institute of Chemical Technology, Department of Applied Biology & Chemistry, Chung-Nam National University) ;
  • Sung, Nack-Do (Department of Applied Biology & Chemistry, Chung-Nam National University) ;
  • Yu, Yong-Man (Department of Agricultural Biology, College of Agricultural & Life Science, Chung-Nam National University) ;
  • Kim, Bum-Tae (Korea Research Institute of Chemical Technology)
  • 발행 : 2004.10.20

초록

We investigate a series of synthesized ${\beta}$-methoxyacrylate analogues for their 3D QSAR & HQSAR against Magnaporthe grisea (Rice Blast Disease). We perform the three-dimensional Quantitative Structure-Activity Relationship (3D-QSAR) studies, using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) procedure. In addition, we carry out a two-dimensional Quantitative Structure-Activity Relationship (2D-QSAR) study, using the Hologram QSAR (HQSAR). We perform these studies, using 53 compounds as a training set and 10 compounds as a test set. The predictive QSAR models have conventional $r^2$ values of 0.955 at CoMFA, 0.917 at CoMSIA, and 0.910 at HQSAR respectively; similarly, we obtain cross-validated coefficient $q^2$ values of 0.822 at CoMFA, 0.763 at CoMSIA, and 0.816 at HQSAR, respectively. From these studies, the CoMFA model performs better than the CoMSIA model.

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