Research Article

In Silico Risk Assessment of HLA-A*02:06-Associated Stevens-Johnson Syndrome and Toxic Epidermal Necrolysis Caused by Cold Medicine Ingredients

Table 2

Binding affinities of the ingredients of cold medicines to the antigenic-peptide binding groove of HLA-A*02:06. Composite risk index is calculated by multiplying the maximum daily dose and the absolute value of GBVI/WSA_dG.

Drug nameMaximum dose/day
(mmol)
GBVI_dG* (site N) (kcal/mol)GBVI_dG* (site C) (kcal/mol)Composite risk index (site N)**Composite risk index (site C)**Preferential binding site

Ethenzamide6.356−4.966−5.33531.56533.914C
Acetaminophen5.954−4.623−4.60827.52327.438N
Tranexamic acid4.771−5.550−5.61326.47826.776C
Ibuprofen2.181−5.491−5.72011.97912.477C
Abacavir***1.789−6.56211.740C
Guaifenesin1.211−6.482−5.8207.8487.047N
Guaiacolsulfonate0.991−4.562−5.4824.5195.430C
Pseudoephedrine0.669−5.581−5.3483.7363.579N
Caffeine0.463−5.333−5.1282.4712.377N
Loxoprofen0.168−6.468−6.1841.0861.038N
Dextromethorphan0.130−6.537−6.3150.8470.819N
Noscapine0.116−7.464−6.7920.8670.789N
d-Methylephedrine0.139−6.029−5.6360.8380.784N
Ambroxol0.109−6.763−6.2470.7340.678N
Dihydrocodeine0.060−5.401−5.7090.3250.343C
Bromhexine0.029−6.602−5.6550.1920.164N
Carbinoxamine0.018−7.616−6.0730.1400.112N
Isopropamide0.012−7.729−6.1020.0970.076N
d-Chlorpheniramine0.010−7.265−6.6900.0700.064N
Mequitazine0.012−7.021−5.0210.0870.062N
Clemastine0.003−7.680−6.2650.0220.018N

GBVI_dG: GBVI/WSA_dG. **Composite risk index:   × (maximum daily dose).
Binding to the HLA-B*57:01 molecule.