Table 2.
Docking binding energies of metformin-related biguanides against SIRT1.
| PDB ID | Ligand | Biguanide | Binding Energy (kcal/mol) R0/R1a |
|---|---|---|---|
| 4KXQ | APR | Proguanil | −6.8/−6.7 |
| Cycloguanil | – | ||
| Buformin | −5.5/−5.6 | ||
| Phenformin | −7.2/−7.2 | ||
| NorMitoMet | −5.6/−5.0 | ||
| 4IF6 | APR | Proguanil | −6.2/−6.2 |
| Cycloguanil | −5.3/−5.3 | ||
| Buformin | −5.7/−5.7 | ||
| Phenformin | −7.1/−6.9 | ||
| NorMitoMet | −5.6/−4.6 | ||
| 4ZZI | 4TQ | Proguanil | −3.7/−3.7 |
| Cycloguanil | −4.7/−4.7 | ||
| Buformin | −2.5/−2.6 | ||
| Phenformin | −4.5/−4.4 | ||
| NorMitoMet | −5.2/−3.8 | ||
| 4ZZI | 1NS | Proguanil | −6.9/−6.9 |
| Cycloguanil | −7.7/−7.7 | ||
| Buformin | −5.7/−5.5 | ||
| Phenformin | −7.4/−7.2 | ||
| NorMitoMet | −9.0/−8.4 | ||
| 4I5I | 4I51 | Proguanil | −7.3/−6.5 |
| Cycloguanil | −7.8/−7.3 | ||
| Buformin | −6.2/−6.2 | ||
| Phenformin | −6.9/−6.8 | ||
| NorMitoMet | 1.2/1.1 | ||
| 4I51 | NAD | Proguanil | −7.3/−6.2 |
| Cycloguanil | −7.8/−7.4 | ||
| Buformin | −6.2/−5.7 | ||
| Phenformin | −6.4/−6.4 | ||
| NorMitoMet | −3.8/−3.6 | ||
| 4ZZJ | 4TQ | Proguanil | −3.9/−3.1 |
| Cycloguanil | −4.2/−4.0 | ||
| Buformin | −2.8/−2.2 | ||
| Phenformin | −2.7/−1.9 | ||
| NorMitoMet | −5.1/−4.9 | ||
| 4ZZJ | CNA | Proguanil | −7.4/−7.4 |
| Cycloguanil | −7.3/−7.3 | ||
| Buformin | −5.5/−5.6 | ||
| Phenformin | −6.9/−6.0 | ||
| NorMitoMet | −8.5/−7.5 | ||
| 4ZZH | 4TO | Proguanil | −4.1/−4.0 |
| Cycloguanil | −4.0/−4.1 | ||
| Buformin | −3.4/−3.4 | ||
| Phenformin | −3.7/−3.7 | ||
| NorMitoMet | −3.7/−3.5 | ||
| 4IG9 | – | Proguanil | −5.0/−4.9 |
| Cycloguanil | −5.7/−5.7 | ||
| Buformin | −4.3/−4.3 | ||
| Phenformin | −5.5/−5.5 | ||
| NorMitoMet | −1.4/−1.2 | ||
| 5BTR | STL-A | Proguanil | −6.9/−6.9 |
| Cycloguanil | −6.9/−6.9 | ||
| Buformin | −5.4/−5.5 | ||
| Phenformin | −7.2/−7.1 | ||
| NorMitoMet | −7.3/−7.3 | ||
| 5BTR | STL-B | Proguanil | −7.3/−6.8 |
| Cycloguanil | −7.3/−7.3 | ||
| Buformin | −5.3/−5.3 | ||
| Phenformin | −7.3/−7.3 | ||
| NorMitoMet | −6.8/−6.9 | ||
| 5BTR | STL-C | Proguanil | −6.9/−6.9 |
| Cycloguanil | −7.6/−7.6 | ||
| Buformin | −4.8/−4.8 | ||
| Phenformin | −7.0/−6.5 | ||
| NorMitoMet | −7.3/−7.6 | ||
| 5BTR | STL-D | Proguanil | −7.5/−7.5 |
| Cycloguanil | −7.5/−7.5 | ||
| Buformin | −5.5/−4.9 | ||
| Phenformin | −6.9/−6.4 | ||
| NorMitoMet | −7.1/−6.9 | ||
| 5BTR | STL-E | Proguanil | −8.5/−8.6 |
| Cycloguanil | −6.3/−6.3 | ||
| Buformin | −5.6/−5.6 | ||
| Phenformin | −8.0/−8.0 | ||
| NorMitoMet | 6.5/4.2 |
The more negative the binding energy, the more plausible the interaction.
a
Each docking calculation was performed twice (R0 and R1) to avoid false positives.