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KMID : 0370220100540040288
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Yakhak Hoeji
2010 Volume.54 No. 4 p.288 ~ p.294
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3D-QSAR Analysis on the Antitrypanosomal Activity of Phenoxy, Phenylthio or Benzyloxy Group Substituted Quinolone Analogues
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Myung Pyung-Keun
Kang Na-Na
Kim Sang-Jin
Seong Nak-Do
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Abstract
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Three dimensional quantitative-structure relationships (3D-QSARs) models between structures of phenoxy, phenylthio or benzyloxy substituted quinolone analogues and their antitrypanosomal activity against Chagas disease (Trypanosoma cruzi) were derived and discussed quantitatively using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods. The optimized CoMFA 1 model (=0.528 and =0.964) showed the best statistical results. According to the optimized CoMFA 1 model, the antitrypanosomal activities were dependent on the steric (60.0%) and electrostatic (36.2%) factors of quinolone derivatives. From the contour maps, it is predicted that the activity will be increased when sterically favored groups were located in and position and sterically disfavored groups were located in position. Also, the positively charged groups on would be able to increase the antitrypanosomal activities.
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KEYWORD
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antitrypanosomal activity, Chagas disease, CoMFA, 3D-QSAR, quinolone analogues
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