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化学学报
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化学学报 ›› 2001, Vol. 59 ›› Issue (6): 832-835. 上一篇    下一篇

研究论文

1-环丙基-6-氟-7-取代喹诺酮抗HIV活性的定量构效关系

李江波;曹维良;林瑞森;俞庆森;张敬畅   

  1. 北京化工大学理学院;浙江大学化学系.杭州(310027)
  • 发布日期:2001-06-15

QSAR of 1-cyclopropyl-6-fluoro-7-substituted-1 ,4-dihydro-4- oxoquinoline -3-carboxylic acids for anti-HIV activity

Li Jiangbo;Cao Weiliang;Lin Ruisen;Yu Qingsen;Zhang Jingchang   

  1. Zhejiang Univ, Dept Chem.Hangzhou(310027)
  • Published:2001-06-15

PDF

475

被引次数

9

用量子化学AM1法对一系列1-环丙基-6-氟-7-取代-1，4-二氢-4-氧-喹啉-3-羧酸的定量构效关系进行了研究，结果表明该类化合物在对HIV的抑制过程中是一很好的电子给予体，给电子的部位主要是7-位哌嗪基末端氮原子，并进一步提出从抗C^+和G^-菌活性差的喹诺酮中有望筛选出好的抗HIV化合物。

关键词: 哌嗪P, 喹诺酮, 定量构效关系, 艾滋病, 有机氟化合物, 量子化学

The quantitative structure -activity relationship (QSAR) ofa series of 1-cyclopropyl-6-fluoro-7-substituted-1,4-dihydro-4- oxoquinoline-3- carboxylic acids was investigated in using quantum chemical AM1 mothod. The results show that most of these compounds are excellent electron donors, and the main site of the electron donor of the compounds is located at the terminal nitrogen N(3) atom of 7-C group. We further demonstrated that these electron-donating compounds are effective in inhibiting HIV virus.This may hold promise to screen out potetial anti-HIV compounds from quinolines which traditionally show low antibacterial activites against G^- and G^+.

Key words: PIPERAZINE P, QUINOLONE (=CARBOSTYRIL), QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP, AIDS, ORGANO FLUORINE COMPOUNDS, QUANTUM CHEMISTRY

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