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学科主题: 计算机化学与化学信息学
题名: 药效团检索设计新的HIV-1蛋白酶抑制剂
其他题名: Design of new HIV-1 protease inhigitors by pharmacophore searching
作者: 陈海峰 ; 袁身刚 ; 罗时玮 ; 董喜成 ; 姚建华 ; 杨铄 ; 郑崇直
通讯作者: 袁身刚
刊名: 化学学报
发表日期: 2000-01-01
卷: 58, 期:3, 页:287-292
收录类别: SCI
部门归属: 中国科学院上海有机化学研究所计算机化学与化学信息研究室
摘要: 摘要通过对自建的末开发化合物三维结构库进行药效团检索得到了4个对HIV—1蛋白酶有抑制活性的化合物,通过构象分析发现包含药效团的构象处于优势构象,而且4个结构都含有带两个邻位经基的苯环和一个间位能基的药效团以及公共子结构.通过计算发现它们的疏水参数都很小.在考虑满足包含药效团的结构特征和有适中的疏水参数两个因素的前提下,设计出了新的具有潜在抑制IDV—1蛋白酶活性的化合物.它们的结构都比检索得到的四个化合物更为简单,因此易于合成.
英文摘要: Four HIV-1 protease inhibitors were hit by phamacophore searching against a 3D strctural database (containing 30,000 newly reported componds)developed by our group. By using confomation analysis we found that their favorable conformers contain the phamacophore respectively. Additionally, all the four compounds have some common structural features such as an ortho-dihydroxyl substituted benzene ring with a carbonyl at para-position of the ring. Their hydrophobic parameters were calculated by Ghose Crippen method integrated in the Spartan 5.0 program and found to be a little too small. In order to meet the two principal factors: containing the pharmacophore and having a moderate hydrophobic parameter, which were believed to be critical for an active HIV -1 protease inhibitor, some new structures were designed by modifying the structures of these four compounds. These designed structures are simpler and believed easier to synthesize than the hitting compounds.
语种: 中文
内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20547
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

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Recommended Citation:
陈海峰,袁身刚,罗时玮,等. 药效团检索设计新的HIV-1蛋白酶抑制剂[J]. 化学学报,2000,58(3):287-292.
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