In silico Analysis of Interactions between Nevirapine-related Compounds, HLA-B*14:02 and T-cell Receptor

Abstract

A non-nucleoside reverse-transcriptase inhibitor nevirapine (NVP) used to treat HIV-1 infection can cause severe, life-threatening idiosyncratic drug toxicity (IDT). It is known that the IDT caused by NVP or its metabolites is associated with the HLA-B*14:02 haplotype. The molecular mechanism of the HLA-associated IDT, however, has not been disclosed. In this study, we have simulated the interaction modes between NVP-related compounds, HLA B*14:02, and a T-cell receptor in order to understand the molecular mechanism leading to the onset of IDT.