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Table 1 Comparison of docking affinity of the test molecules with the ligand based cocrystallized site of the targeted proteins

From: In silico molecular GRIP docking of some secondary metabolites combating diabesity

Detected compounds

Scoring functiona

3EKK

1N8S

4CXW

Phlorizin

−77.76

−62.33

−86.04

6-Gingerol

−61.79

−53.47

−79.33

Procyanidin

−69.76

−71.20

−30.36

Epicatechin

−53.04

−45.58

−82.53

Corresponding reference ligandb

−104.08

−72.27

−86.16

Corresponding reference ligandc

−104.08

−72.95**

−86.42***

  1. *RMSD in this case is 0.5; **RMSD in this case is 0.025; ***RMSD in this case is 0.004
  2. aPLP score
  3. bDock score obtained when co-crystallized ligand was acting as tracker
  4. cDock score obtained when co-crystallized ligand was acting as test molecule