Table 2.
Top FDA-approved drugs bound to Mcl-1 conformations
| Rank | Binding of FDA-approved drugs to Mcl-1 (kcal/mol)
|
||
|---|---|---|---|
| NMR ensemble | NMA conformations | MD conformations | |
| 1 | Exemestane (−6.13) | Nilotinib (−7.65) | Azelastine (−6.43) |
| 2 | Levorphanol (−6.1) | Ergotamine (−7.6) | Nebivolol (−6.30) |
| 3 | Cyproheptadine (−6.04) | Miltefosine (−7.57) | Lenalidomide (−6.23) |
| 4 | Dextromethorphan (−6.03) | Deferasirox (−7.53) | Dolasetron (−6.18) |
| 5 | Epinastine (−6.01) | Lurasidone (−7.47) | Droperidol (−6.15) |
| 6 | Lenvatinib (−6.0) | Eltrombopag (−7.38) | Torsemide (−6.13) |
| 7 | Sibutramine (−5.99) | Paliperidone (−7.35) | Mazindol (−6.13) |
| 8 | Oxcarbazepine (−5.99) | Adapalene (7.35) | Deferasirox (−6.03) |
| 9 | Mirtazapine (−5.99) | Cabergoline (−7.23) | Thalidomide (−6.03) |
| 10 | Darifenacin (−5.98) | Risperidone (−7.22) | Trazodone (−6.0) |
Abbreviations: FDA, Food and Drug Administration; Mcl-1, myeloid cell leukemia-1; NMR, nuclear magnetic resonance; NMA, normal mode analysis; MD, molecular dynamics.