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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