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Table 5 Docking of PHCSBD into FP2 active site

From: Evaluation of anti-malarial potency of new pyrazole-hydrazine coupled to Schiff base derivatives

Compound Ki (μM) Binding free energy ligand (kcal/mol) Ligand (kcal/mol) efficiency
BepBeH 0.93 ± 0.61 −10.02 ± 0.78 0.27 ± 0.09
BepINH 1.14 ± 0.81 −8.11 ± 0.49 0.27 ± 0.09
E64 711.70 ± 0.75 −4.29 ± 0.44 0.23 ± 0.10
  1. E64 = reference (cocrystallized) ligand, Ki is the theoretical inhibition constant and like binding energy, lower values indicate more favorable interaction. Ligand efficiency is a concept that expresses the sensitivity of binding affinity to an increase in molecular size. The higher the ligand efficiency the better the molecule is as a drug-lead [13]