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.