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Critical assessment of approaches for molecular docking to elucidate associations of HLA alleles with adverse drug reactions.

Author: CarrDaniel F, JonesAndrew R, RamsbottomKerry A, RigdenDaniel J

Journal ArticleAn article published in an academic or professional journal that reports original research or scholarly analysis.
Research Support, Non-U.S. Gov'tResearch funding provided by government agencies outside the United States.

Overview

Some people have genetic differences in their HLA genes that can increase their risk of having a bad reaction to certain drugs. This study used computer modeling to see if these genetic differences could be predicted. The study found that the computer models could sometimes predict these reactions, but more work is needed.
Paper Details　
Original Abstract of the Article :
Adverse drug reactions have been linked with genetic polymorphisms in HLA genes in numerous different studies. HLA proteins have an essential role in the presentation of self and non-self peptides, as part of the adaptive immune response. Amongst the associated drugs-allele combinations, anti-HIV dr...See full text at original site
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引用元：
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6148408/

データ提供：米国国立医学図書館（NLM）

Unraveling the Mystery of Drug Reactions: HLA and Molecular Docking

The realm of [pharmacogenetics] is constantly evolving, seeking to understand the intricate interplay between [genetic variations] and [drug responses]. This study delves into the complex relationship between [HLA alleles] and [adverse drug reactions (ADRs)], exploring the potential of [molecular docking] as a tool for elucidating these associations. Researchers focused on two well-characterized [drug-allele] combinations: [Abacavir and HLA-B*57:01] and [Carbamazepine and B*15:02].

Computational Insights: Predicting Drug-HLA Interactions

The study assesses the utility of [molecular docking] in predicting [drug-HLA interactions], specifically using four different software programs to investigate their ability to accurately [dock Abacavir] into the [HLA-B*57:01] protein structure. While the results show that the programs were sometimes able to predict the [binding mode] of [Abacavir], they weren't consistently accurate. The researchers also explored the impact of using [homology models], which are computer-generated representations of protein structures, and found that they can lead to poorer predictions.

Navigating Drug Safety: The Role of Molecular Docking

The study highlights the potential of [molecular docking] as a tool for understanding [drug-HLA interactions] and predicting [ADRs]. However, it also emphasizes the need for caution, recognizing the limitations of these computational methods. It's like navigating a desert with a compass - while it provides direction, it's essential to use it in conjunction with other tools and knowledge to avoid getting lost.

Dr. Camel's Conclusion

This study offers valuable insights into the potential and limitations of using [molecular docking] to predict [drug-HLA interactions] and understand the underlying mechanisms of [ADRs]. Further research is needed to refine these computational methods and develop more robust predictive models. It's like refining a compass for a desert journey - every improvement makes the journey safer and more efficient.

Date :
  1. Date Completed 2019-03-27
  2. Date Revised 2022-01-29
Further Info :

Pubmed ID

30125869

DOI: Digital Object Identifier

PMC6148408

Related Literature

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・Side Effects of abacavir
SNS
PICO Info
in preparation
Languages

English

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