Molecular docking to identify associations between drugs and class I human leukocyte antigens for predicting idiosyncratic drug reactions

Combinatorial Chemistry & High Throughput Screening
Heng LuoHuixiao Hong

Abstract

Idiosyncratic drug reactions (IDRs) are rare, somewhat dose-independent, patient-specific and hard to predict. Human leukocyte antigens (HLAs) are the major histocompatibility complex (MHC) in humans, are highly polymorphic and are associated with specific IDRs. Therefore, it is important to identify potential drug-HLA associations so that individuals who would develop IDRs can be identified before drug exposure. We harvested the associations between drugs and class I HLAs from the literature. The results revealed that there are many drug-HLA pairs without clinical data. For better potential interactions of the drug-HLA pairs, molecular docking was used to explore the potential of associations between the drugs and HLAs. From the analysis of docking scores between the 17 drugs and 74 class I HLAs, it was observed that the known significantly associated drug-HLA pairs had statistically lower docking scores than those not reported to be significantly associated (t-test p < 0.05). This indicates that molecular docking could be utilized for screening drug-HLA interactions and predicting potential IDRs. Examining the binding modes of drugs in the docked HLAs suggested several distinct binding sites inside class I HLAs, expanding our...Continue Reading

Citations

Mar 31, 2016·International Journal of Environmental Research and Public Health·Huixiao HongWeida Tong
Mar 31, 2016·International Journal of Environmental Research and Public Health·Hao YeHuixiao Hong
Mar 27, 2018·Basic & Clinical Pharmacology & Toxicology·Sheng-An ChenXiao-Qun Luo
Oct 30, 2015·Bioinformatics and Biology Insights·Heng LuoHuixiao Hong
Feb 28, 2019·International Microbiology : the Official Journal of the Spanish Society for Microbiology·Kuifeng WangJiansheng Zhu
Jun 17, 2019·Journal of Computer-aided Molecular Design·Min Han, Dongdong Sun
Nov 23, 2019·Journal of Receptor and Signal Transduction Research·Linlin XuNaizhou Guo
Jun 27, 2019·Basic & Clinical Pharmacology & Toxicology·Shasha JinXiaoqiang Xiang
Aug 28, 2017·Food and Chemical Toxicology : an International Journal Published for the British Industrial Biological Research Association·Chandrabose SelvarajHuixiao Hong

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