In silico analysis of interactions between HLA-A*31:01 and carbamazepine-related compounds

Abstract

Carbamazepine (CBZ) is a widely used anticonvulsant and is one of the major causative drugs of cutaneous adverse drug reactions (cADRs), such as Stevens-Johnson syndrome and toxic epidermal necrolysis. For the East Asians and Europeans HLA-A*31:01 is associated with CBZ-induced cADRs. We have undertaken in silico docking simulations of CBZ and its metabolites at the peptide-binding groove of HLA-A*31:01 in order to identify the chemical species responsible for the CBZ-induced cADR.