ArticleBMC structural biology2011
Dynamical basis for drug resistance of HIV-1 protease.
Article in BMC structural biology, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Target fishing: from "needle in haystack" to "precise guidance"--new technology, new strategy and new opportunity.Frontiers in pharmacology · 2025Review
- Unveiling a New Era in Malaria Therapeutics: A Tailored Molecular Approach Towards the Design of Plasmepsin IX Inhibitors.The protein journal · 2019Article
- Characterizing early drug resistance-related events using geometric ensembles from HIV protease dynamics.Scientific reports · 2018Article
- An insight to the molecular interactions of the FDA approved HIV PR drugs against L38L↑N↑L PR mutant.Journal of computer-aided molecular design · 2018Article
- Aldolases Utilize Different Oligomeric States To Preserve Their Functional Dynamics.Biochemistry · 2015Article
- Resistance mechanism of human immunodeficiency virus type-1 protease to inhibitors: A molecular dynamic approach.Molecular biology research communications · 2014Article
- Evaluation of novel Saquinavir analogs for resistance mutation compatibility and potential as an HIV-Protease inhibitor drug.Bioinformation · 2014Article
- The interplay of structure and dynamics: insights from a survey of HIV-1 reverse transcriptase crystal structures.Proteins · 2013Article
- 21st century natural product research and drug development and traditional medicines.Natural product reports · 2013Review
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Authors and funding
1 author.
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Abstract
backgroundProtease inhibitors designed to bind to protease have become major anti-AIDS drugs. Unfortunately, the emergence of viral mutations severely limits the long-term efficiency of the inhibitors. The resistance mechanism of these diversely located mutations remains unclear.
resultsHere I use an elastic network model to probe the connection between the global dynamics of HIV-1 protease and the structural distribution of drug-resistance mutations. The models for study are the crystal structures of unbounded and bound (with the substrate and nine FDA approved inhibitors) forms of HIV-1 protease. Coarse-grained modeling uncovers two groups that couple either with the active site or the flap. These two groups constitute a majority of the drug-resistance residues. In addition, the significance of residues is found to be correlated with their dynamical changes in binding and the results agree well with the complete mutagenesis experiment of HIV-1 protease.
conclusionsThe dynamic study of HIV-1 protease elucidates the functional importance of common drug-resistance mutations and suggests a unifying mechanism for drug-resistance residues based on their dynamical properties. The results support the robustness of the elastic network model as a potential predictive tool for drug resistance.
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