期刊
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
卷 29, 期 2, 页码 171-177出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2010.05.009
关键词
HIV-1 protease; Carbon nanotubes; Molecular dynamics; Atomistic model; Coarse-grained model
类别
资金
- A*Star
- National Natural Science Foundation of China [10628205, 10732050, 10872115]
Nanoparticles such as fullerenes and carbon nanotubes have been extensively studied for biomedical applications. In this paper, we report the design of carbon nanotubes as HIV-1 protease inhibitors. Docking and molecular dynamics calculations are performed using an atomistic model to explore the optimal interaction structure and free energy between the nanotube and HIV-1 protease. A coarse-grained model is then developed based on the atomistic model, allowing us to investigate the dynamic behaviors of the protease in the bound and unbound states. The dynamic process reveals that the carbon nanotube is able to bind to the active site of the protease and prevent the active flaps from opening up, thus blocking the function of the protease. This process is strongly influenced by the size of the nanotube. The binding of carbon nanotubes to an alternative binding site other than the active site is also explored. Therefore, carbon nanotube-based inhibitors have great potential for application as HIV-1 protease inhibitors. (C) 2010 Elsevier Inc. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据