3D-QSAR and molecular docking studies on HIV protease inhibitors
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- 作者：Jianbo Tong ; jianbotong@aliyun.com ; Yingji Wu ; Min Bai ; Pei Zhan
- 关键词：Cyclic-urea derivatives ; 3D-QSAR ; CoMSIA ; Molecular docking
- 刊名：Journal of Molecular Structure
- 出版年：2017
- 出版时间：5 February 2017
- 年：2017
- 卷：1129
- 期：Complete
- 页码：17-22
- 全文大小：1070 K
- 卷排序：1129
文摘
The comparative molecular similarity indices analysis (CoMSIA) technique method was obtained to study 3D-quantitative structure activity relationship (3D-QSAR). AutoDock studies were used to find the actual conformations of chemicals in active site of HIV protease. Some new potential anti-HIV protease molecules were designed by these information. Molecular docking studies were performed on some newly designed compounds.