Efficient 3D database screening for novel HIV-1IN inhibitors
Efficient 3D database screening for novel HIV-1IN inhibitors
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DOI：
10.1021/ci034296e
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发表时间：
2004-07-01
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影响因子：
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通讯作者：
Chimirri, A
中科院分区：
文献类型：
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作者：
Barreca, ML;Rao, A;Chimirri, A
我们描述了使用药效团建模作为一种有效的太]在发现新的HIV-1整合酶（IN）抑制剂。通过催化剂程序建立了二酮酸类似物与酶结合的三维假设模型。使用这些模型作为虚拟筛选的查询，我们发现了几种包含指定化学功能3D模式的化合物。生物学测试表明，我们的策略是成功的，在寻找新的结构线索作为HIV-1 IN抑制剂。
We describe the use of pharmacophore modeling as an efficient too] in the discovery of novel HIV-1 integrase (IN) inhibitors. A three-dimensional hypothetical model for the binding of diketo acid analogues to the enzyme was built by means of the Catalyst program. Using these models as a query for virtual screening, we found several compounds that contain the specified 3D patterns of chemical functions. Biological testing shows that our strategy was successful in searching for new structural leads as HIV-1 IN inhibitors.