Table 4 Comparison between computed binding affinities at the dimer interface and experimental IC 50 values in Pf TrxR and h TrxR
From: Characterization of PfTrxR inhibitors using antimalarial assays and in silicotechniques
Molecule | PfTrxR | hTrxR | |
|---|---|---|---|
2,4-DNPS | Exptl. IC50(μM) | 0.5 | 4 |
Calc. binding affinity (kcal/mol) | −8.4 | −8.1 | |
4-NBT | Exptl. IC50(μM) | 2 | 50 |
Calc. binding affinity (kcal/mol) | −6.0 | −5.7 |