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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