Table 3 Comparison between computed binding affinities at the dimer interface in Pf TrxR and experimental IC 50 values
From: Characterization of PfTrxR inhibitors using antimalarial assays and in silicotechniques
Molecule | Computed binding affinity (kcal/mol) | Exptl. PfTrxR IC50(μM) |
|---|---|---|
2,4-DNPS | −8.4 | 0.5 |
MD | −7.9 | 1.6 |
4-NBT | −6.0 | 2 |