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

• 영문명: 3D-QSAR Analysis on the Antitrypanosomal Activity of Phenoxy, Phenylthio or Benzyloxy Group Substituted Quinolone Analogues
• 발행기관: 대한약학회
• 저자명: 명평근(Pyung-Keun Myung) 강나나(Na-Na Kang) 김상진(Sang-Jin Kim) 성낙도(Nack-Do Sung)
• 간행물 정보: 『약학회지』제54권 제4호 (2010년), 288~294쪽, 전체 7쪽
• 주제분류: 의약학 > 기타의약학
• 파일형태: PDF
• 발행일자: 2010.08.31

영문 초록

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 (q2=0.528 and r2=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 R4 and R5 position and sterically disfavored groups were located in R2 position. Also, the positively charged groups on R2 would be able to increase the antitrypanosomal activities.

키워드

antitrypanosomal activity Chagas disease CoMFA 3D-QSAR quinolone analogues