Table 4 Predicted target of metformin via PharmMapper and its docking value with different targets
Metformin | ||||||||
|---|---|---|---|---|---|---|---|---|
S. no. | Protein name | EST. free energy of binding (kcal/mol) | EST. inhibition constant, Ki (mM) | vdW+ Hbond+ desolv energy (kcal/mol) | Electrostatic energy (kcal/mol) | Total intermol. energy (kcal/mol) | Frequency (%) | Interact. surface |
1. | Beta secretase | −5.54 | 0.086 | −2.56 | −2.98 | −5.54 | 80 | 346.622 |
2. | HSP 90 | −4.09 | 1.01 | −3.58 | −0.50 | −4.09 | 30 | 365.345 |
3. | Fructose-1,6-bisphosphatase | −2.93 | 7.15 | −1.54 | −1.39 | −2.93 | 20 | 219.69 |
4. | Neuraminidase | +0.03 | – | +0.00 | +0.03 | +0.03 | 30 | 17,111.543 |
5. | CDK 2 | −3.28 | 3.97 | −1.42 | −1.86 | −3.28 | 100 | 269.215 |
6. | Glutathione S transferase | −0.03 | 944.98 | +0.00 | −0.03 | −0.03 | 40 | 10,475.752 |
7 | eNOS | −6.8 | 0.01 | −3.68 | −3.13 | −6.82 | 100 | 419.151 |