Literature DB >> 26391902

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

Hung Van Nguyen1, Hieu Thanh Nguyen1, Ly Thi Le2,3.   

Abstract

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.

Entities:  

Keywords:  AM2 virus; Amantadine; M2 pocket; Pathway docking; Rimantadine

Mesh：

Substances：

Year:  2015        PMID： 26391902     DOI： 10.1007/s00249-015-1077-y

Source DB:  PubMed          Journal:  Eur Biophys J        ISSN： 0175-7571            Impact factor:   1.733


  38 in total

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3.  A secondary gate as a mechanism for inhibition of the M2 proton channel by amantadine.

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Journal:  Proc Natl Acad Sci U S A       Date:  2009-10-19       Impact factor: 11.205

5.  Ion channel activity of influenza A virus M2 protein: characterization of the amantadine block.

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Review 6.  Influenza: vaccination and treatment.

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Review 7.  Amantadine and rimantadine for preventing and treating influenza A in adults.

Authors:  T Jefferson; J J Deeks; V Demicheli; D Rivetti; M Rudin
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8.  Influenza virus M2 protein: a molecular modelling study of the ion channel.

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Journal:  EMBO J       Date:  1985-11       Impact factor: 11.598
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  4 in total

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3.  Investigation of Binding Affinity between Potential Antiviral Agents and PB2 Protein of Influenza A: Non-equilibrium Molecular Dynamics Simulation Approach.

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4.  Influenza A M2 Inhibitor Binding Understood through Mechanisms of Excess Proton Stabilization and Channel Dynamics.

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  4 in total

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