YAKHAK HOEJI (약학회지)

The Pharmaceutical Society of Korea (대한약학회)
권호 표지

3D-QSAR Analysis on the Antitrypanosomal Activity of Phenoxy, Phenylthio or Benzyloxy Group Substituted Quinolone Analogues

Phenoxy, Phenylthio 및 Benzyloxy-기가 치환된 Quinolone 유도체들의 항트리파노소마 활성에 대한 3D-QSAR 분석

  • Myung, Pyung-Keun (Department of Pharmacy, College of Pharmacy, Chungnam National University) ;
  • Kang, Na-Na (Department of Pharmacy, College of Pharmacy, Chungnam National University) ;
  • Kim, Sang-Jin (Department of Cosmetic Science, Daejeon Health Sciences College) ;
  • Sung, Nack-Do (Department of Applied Biological Chemistry, College of Agriculture & Life Science, Chungnam National University)
  • 명평근 (충남대학교 약학대학 약학과) ;
  • 강나나 (충남대학교 약학대학 약학과) ;
  • 김상진 (대전보건대학교 화장품과학과) ;
  • 성낙도 (충남대학교 농업생명과학대학 응용생물화학과)
  • Received : 2010.04.29
  • Accepted : 2010.06.26
  • Published : 2010.08.31
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Abstract

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 ($q^2$=0.528 and $r^2$=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 $R_4$ and $R_5$ position and sterically disfavored groups were located in $R_2$ position. Also, the positively charged groups on $R_2$ would be able to increase the antitrypanosomal activities.

Keywords

References

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