Skip to main content

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]
Back to article page

Malaria Journal

ISSN: 1475-2875

Contact us