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Informatics investigations into anti-thyroid drug induced agranulocytosis associated with multiple HLA-B alleles.

Kerry A RamsbottomDaniel F CarrDaniel J RigdenAndrew R Jones
Published in: PloS one (2020)
Two residues, Cys67 and Thr80, were identified from the multiple sequence alignments to be unique to these risk alleles alone. The molecular docking showed the poses of the risk alleles to favour the F-pocket of the peptide binding groove, close to the Thr80 residue, with the control alleles generally favouring a different pocket. The data are thus suggestive that Thr80 may be a critical residue in HLA-mediated anti-thyroid drug induced agranulocytosis, and thus can guide future research and risk assessment.
Keyphrases
  • drug induced
  • liver injury
  • molecular docking
  • risk assessment
  • electronic health record
  • adverse drug
  • molecular dynamics simulations
  • big data
  • heavy metals
  • binding protein
  • dna binding
  • deep learning