摘要：基于结构的药物设计方法到底有没有用？Abrun K. Ghosh与Sandra Gemma主编的《Structure-based Design of Drugs and other Bioactive Molecules: Tools and Strategies》一书总结了截止2012年基于结构药物设计策略研发的新药，本文将这34个药物做成一个列表供大家参考。药明康德新药研发有限公司将该书翻译成中文：《基于结构的药物及其他生物活性分子设计：工具和策略》科学出版社，京东有售。

来源：Arun K. Ghosh and Sandra Gemma《Structure-based Design of Drugs and other Bioactive Molecules Toos and Strategies》药明康德新药开发有限公司译 科学出版社
编译：肖高铿

一. 前言

基于结构的药物设计方法到底有没有用？Abrun K. Ghosh与Sandra Gemma主编的《Structure-based Design of Drugs and other Bioactive Molecules: Tools and Strategies》一书总结了截止2012年基于结构药物设计策略研发的新药，可以回答这个问题。本文将该书提到的34个药物制成一个列表供大家参考。药明康德新药研发有限公司将该书翻译成中文：《基于结构的药物及其他生物活性分子设计：工具和策略》科学出版社，京东有售。

二. 说明

  • 推荐在PC上用Firefox, Google Chrome, UC浏览器,以及Mac的Safari
  • 化合物结构的图片加载可能需要1-10秒时间，可能一开始看不到结构，请耐心等待
  • 鼠标操作：将鼠标悬停在图片上，滚动中间滚轮，可以放大、缩小图片；按住左键，移动鼠标可以移动分子；右键具有多种结构格式的输出与搜索功能。
  • 鼠标右键：将结构以SMILES、MOL等格式复制出来
  • 鼠标右键：复制INCHIKEY，搜索google、PubMed、Chemspider
  • 鼠标右键：复制的MOL结构可以直接在Molbase网站搜索供应商

三. 34个基于结构的药物设计策略开发的新药

结构 名称 上市时间 作用机理与适应症 文献
卡托普利 1981 ACE抑制剂/抗高血压 1
多佐胺 1995 碳酸酐酶抑制剂/抗青光眼 2
沙奎那韦 1995 HIV蛋白酶抑制剂/抗艾滋病 3
利托那韦 1996 HIV蛋白酶抑制剂/抗艾滋病 4
茚地那韦 1996 HIV蛋白酶抑制剂/抗艾滋病 5
布林佐胺 1999 碳酸酐酶抑制剂/抗青光眼 6
奈非那韦 1999 HIV蛋白酶抑制剂/抗艾滋病 7
安普那韦 1999 HIV蛋白酶抑制剂/抗艾滋病 8
洛匹那韦 1999 HIV蛋白酶抑制剂/抗艾滋病 9
扎那米韦 1999 神经酰胺酶抑制剂/抗流感 10
奥司他韦 1999 神经酰胺酶抑制剂/抗流感 11
伊马替尼 2001 BCR-ABL Kinase/慢性髓细胞白血病 12
吉非替尼 2003 EGFR Kinase/抗癌 13
阿扎那韦 2003 HIV蛋白酶抑制剂/抗艾滋病 14
呋山那韦 2003 HIV蛋白酶抑制剂/抗艾滋病 15
厄洛替尼 2004 EGFR kinase抑制剂/抗癌 16
希美加群 2004 凝血酶抑制剂/抗凝剂 17
索拉菲尼 2005 VEGFR Kinase抑制剂/抗癌 18
替拉那韦 2005 HIV蛋白酶抑制剂/抗艾滋病 19
乌地那非 2005 PDE-5抑制剂/勃起功能障碍 20
舒尼替尼 2006 多种受体酪氨酸激酶抑制剂/抗癌 21
达芦那韦 2006 HIV蛋白酶抑制剂/抗艾滋病 22
伏林司他 2006 组蛋白去乙酰基酶抑制剂/抗癌 23
达沙替尼 2006 酪氨酸激酶抑制剂/抗白血病 24
尼洛替尼 2006 BCR-ABL激酶抑制剂/抗白血病 25
阿利吉轮 2007 肾素抑制剂/抗高血压 26
拉帕替尼 2007 EGFR,EGFR2激酶抑制剂/抗癌 27
利伐沙班 2008 Xa因子抑制剂/抗凝血 28
达比加群酯 2008 凝血酶抑制剂/抗凝血 29
依曲伟林 2008 NNRT(非核苷类逆转录酶)抑制剂/抗艾滋病 30
帕唑帕尼 2009 多种激酶抑制剂/抗癌 31
维罗替尼 2011 B-Raf激酶抑制剂/抗癌 32
克唑替尼 2011 c-MET、ALK激酶抑制剂/抗癌 33
普纳替尼 2012 BCR-ABL激酶抑制剂/抗白血病 34

四. 文献

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