In silico analysis of interactions of flucloxacillin and its metabolites with HLA-B*57:01

Abstract

An antibiotic flucloxacillin (FX) which is widely used for the treatment of staphylococcal infection, is known to cause liver injury. A genome-wide association study has shown that FX induced idiosyncratic drug toxicity (IDT) is associated with HLA-B*57:01. FX is processed in the human body to produce several metabolites. Molecular interactions of FX or its metabolites with HLA-B*57:01 should play a crucial role in the occurrence of the adverse drug reaction. In this study, we have undertaken docking simulations of interactions of FX and its metabolites with HLA-B*57:01 to understand molecular mechanisms leading to the onset of IDT.