Investigation of the free energy profiles of amantadine and rimantadine in the AM2 binding pocket

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• 作者：Hung Van Nguyen ; Hieu Thanh Nguyen ; Ly Thi Le
• 关键词：AM2 virus ; Pathway docking ; Amantadine ; Rimantadine ; M2 pocket
• 刊名：European Biophysics Journal
• 出版年：2016
• 出版时间：January 2016
• 年：2016
• 卷：45
• 期：1
• 页码：63-70
• 全文大小：1,125 KB
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• 作者单位：Hung Van Nguyen (1)
  Hieu Thanh Nguyen (1)
  Ly Thi Le (1) (2)
  
  1. Life Science Laboratory, Institute for Computational Science and Technology, Ho Chi Minh City, Vietnam
  2. School of Biotechnology of International University, Vietnam National University, Ho Chi Minh City, Vietnam
  
• 刊物类别：Physics and Astronomy
• 刊物主题：Physics
  Biophysics and Biomedical Physics
  Cell Biology
  Biochemistry
  Plant Physiology
  Animal Physiology
  Neurobiology
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1432-1017

文摘

The purpose of this work was to study the mechanism of drug resistance of M2 channel proteins by analyzing the interactions between the drugs amantadine and rimantadine and M2 channel proteins (including the wild type and the three mutants V27A, S31N, and G34A) and the drug binding pathways, by use of a computational approach. Our results showed that multiple drug-binding sites were present in the M2 channel, and the trajectory of the drugs through the M2 channel was determined. A novel method was developed to investigate of free energy profiles of the ligand–protein complexes. Our work provides a new explanation of the large amount of experimental data on drug efficacy.