novel concepts for drug hypersensitivity based on the use of long-time scale molecular dynamic simulation
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ID: 251812
2016
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Abstract
The discovery that several drug hypersensitivity reactions (DHRs) are associated with specific human leukocyte antigen (HLA) alleles has attracted increasing research interest. However, the underlying mechanisms of these HLA-induced DHRs remain unclear, especially for drug-induced immediate activation of T-cell clones (TCCs). Recently, a novel hypothesis involving partial detachment between self-peptide(s) and the HLA molecule (altered peptide-HLA (pHLA) model) has been proposed to explain these phenomena. In order to clarify this hypothesis, we performed long-timescale molecular dynamics (MD) simulations. We focused on HLA-B⁎57:01-restricted abacavir hypersensitivity reactions (AHRs), one of the most famous DHRs. One of the simulation results showed that this altered-pHLA model might be driven by an increase in the distance not only between HLA and self-peptides but also between the α1 and α2 helices of HLA. Our findings provide novel insights into abacavir-induced immediate activation of TCCs and these findings might also be applied to other DHRs, such as HLA-B⁎58:01-restricted allopurinol hypersensitivity reactions.
| Reference Key |
murai2016journalnovel
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|---|---|
| Authors | ;Takahiro Murai;Norihito Kawashita;Yu-Shi Tian;Tatsuya Takagi |
| Journal | düzce Üniversitesi bilim ve teknoloji dergisi |
| Year | 2016 |
| DOI |
10.1155/2016/9520361
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| URL | |
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