The Molecular Basis of Resilience to the Effect of the Lys103Asn Mutation in Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitors Studied by Targeted Molecular Dynamics Simulations

2005 ◽  
Vol 127 (20) ◽  
pp. 7570-7578 ◽  
Author(s):  
Fátima Rodríguez-Barrios ◽  
Jan Balzarini ◽  
Federico Gago
Keyword(s):  
Molecular Dynamics ◽  
Reverse Transcriptase ◽  
Molecular Dynamics Simulations ◽  
Molecular Basis ◽  
Reverse Transcriptase Inhibitors ◽  
Targeted Molecular Dynamics ◽  
Dynamics Simulations ◽  
Hiv 1

scholarly journals Computational development of rubromycin-based lead compounds for HIV-1 reverse transcriptase inhibition

2014 ◽  
Author(s):  
Pedro J Silva ◽  
Carlos E. P. Bernardo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Reverse Transcriptase ◽  
Molecular Dynamics Simulations ◽  
Complex Interplay ◽  
Lead Compounds ◽  
High Affinity ◽  
Dynamics Simulations ◽  
Hiv 1

The binding of several rubromycin-based ligands to HIV1-reverse transcriptase was analyzed using molecular docking and molecular dynamics simulations. MM-PBSA analysis and examination of the trajectories allowed the identification of several promising compounds with predicted high affinity towards reverse transcriptase mutants which have proven resistant to current drugs. Important insights on the complex interplay of factors determining the ability of ligands to selectively target each mutant have been obtained.

scholarly journals Computational development of rubromycin-based lead compounds for HIV-1 reverse transcriptase inhibition

2014 ◽  
Author(s):  
Pedro J Silva ◽  
Carlos E. P. Bernardo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Reverse Transcriptase ◽  
Molecular Dynamics Simulations ◽  
Complex Interplay ◽  
Lead Compounds ◽  
High Affinity ◽  
Dynamics Simulations ◽  
Hiv 1

The binding of several rubromycin-based ligands to HIV1-reverse transcriptase was analyzed using molecular docking and molecular dynamics simulations. MM-PBSA analysis and examination of the trajectories allowed the identification of several promising compounds with predicted high affinity towards reverse transcriptase mutants which have proven resistant to current drugs. Important insights on the complex interplay of factors determining the ability of ligands to selectively target each mutant have been obtained.

Insight into HIV-1 reverse transcriptase–aptamer interaction from molecular dynamics simulations

2014 ◽  
Vol 20 (8) ◽  
Author(s):  
Niran Aeksiri ◽  
Napat Songtawee ◽  
M. Paul Gleeson ◽  
Supa Hannongbua ◽  
Kiattawee Choowongkomon
Keyword(s):  
Molecular Dynamics ◽  
Reverse Transcriptase ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations ◽  
Insight Into ◽  
Hiv 1
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