Table 1.
ACE values (Kcal/mol) of best docked poses of 4-ferrocenyl aniline (PFA), 1-(4-chlorobenzoyl)-3-(4-ferrocenylphenyl) urea (DPC1), 1-(3-chlorobenzoyl)-3-(4-ferrocenylphenyl) urea (DMC1), 1-(2-chlorobenzoyl)-3-(4-ferrocenylphenyl) urea (DOC1), bis (diphenylacetato) cadmium (II) (DPAA), bis (4-chlorophenylacetato) cadmium (II) (CPAA) and standard drugs against alpha amylase (AA), C-alpha glucosidase (C-AG), N-alpha glucosidase (N-AG), aldose reductase (AR), glucokinase (GK), glycogen phosphorylase (GP), fructose-1,6-bisphosphatase (FBP1), phosphoenolpyruvate carboxykinase (PEPCK), 11β-hydroxysteroid dehydrogenase-1 (11β-HSD1), glycogen synthase kinase-3β (GSK-3β), peroxisome proliferator-activated receptor γ (PPAR-γ), phosphatidylinositol 3 kinase (PI3K), phosphorylated-Akt (p-Akt), dipeptidyl peptidase-IV (DPP IV) and protein tyrosine phosphatase 1B (PTP-1B).
| Target proteins | PDB ID | Binding energies (ACE values Kcal/mol) | ||||||
|---|---|---|---|---|---|---|---|---|
| PFA | DPC1 | DMC1 | DOC1 | DPAA | CPAA | Standard drugs | ||
| AA | 2QMK | −177.77 | −236.47 | −231.29 | −204.63 | −277.18 | −188.19 | −131.81A |
| C-AG | 3TON | −235.33 | −397.72 | −373.81 | −374.69 | −438.12 | −301.76 | −152.38A |
| N-AG | 2QMJ | −260.19 | −272.06 | −320.05 | −330.17 | −369.10 | −260.85 | −249.33A |
| AR | 1US0 | −273.94 | −383.49 | −368.48 | −387.05 | −378.39 | −286.37 | −152.13B |
| GK | IV4S | −298.70 | −426.22 | −416.20 | −412.65 | −493.09 | −299.26 | −187.66B |
| GP | 1L7X | −135.82 | −206.36 | −217.05 | −243.26 | −223.13 | −198.71 | −154.92B |
| FBP1 | 2JJK | −206.28 | −341.22 | −357.58 | −344.46 | −410.97 | −151.99 | −155.95B |
| PEPCK | 1KHB | −196.02 | −249.85 | −302.87 | −259.64 | −292.61 | −243.38 | −152.17B |
| 11β-HSD1 | 2BEL | −242.95 | −388.87 | −385.37 | −377.20 | −425.22 | −278.48 | −446.12C |
| GSK-3β | 1Q4L | −204.83 | −320.12 | −253.96 | −318.44 | −343.95 | −232.88 | −209.66D |
| PPAR-γ | 2PRG | −242.20 | −361.51 | −359.73 | −340.37 | −406.60 | −273.52 | −371.55E |
| PI3K | 1E7U | −186.15 | −195.32 | −188.77 | −210.48 | −306.43 | −254.74 | −327.40E |
| p-Akt | 3O96 | −198.07 | −272.81 | −274.82 | −288.05 | −301.65 | −176.69 | −278.74E |
| DPP IV | 2ONC | −133.07 | −299.40 | −299.99 | −307.36 | −273.27 | −251.90 | −171.61F |
| PTP-1B | 2F70 | −159.90 | −215.85 | −221.12 | −147.93 | −241.48 | −170.28 | −283.57G |
Standard inhibitors or activator of pathways are: (A) miglitol, (B) metformin, (C) carbenoxolone, (D) thiadiazolidinone-8, (E) rosiglitazone, (F) sitagliptin, and (G) ertiprotafib.