Table 1.
Consensus scoring rank by rank, mmpbsa and mmgbsa results (reported as mean values of three replicas).
| Compound | Clinical use | Docking score | mmgbsa | DevST | mmpbsa | DevST | Rank |
|---|---|---|---|---|---|---|---|
| Leuprolide | Anticancer agent | −9.8 | −69.2 | 9.7 | −55.6 | 12.8 | 1 |
| Atracurium besylate | Muscle relaxant | −4.1 | −64.9 | 6.3 | −44.5 | 4.4 | 2 |
| Ritonavir | Antiviral agent | −6.8 | −54.5 | 4.5 | −36.5 | 2.9 | 3 |
| Deferoxamine | Iron poisoning | −8.1 | −44.4 | 2.2 | −36.8 | 1.1 | 4 |
| Ligand | – | −5.8 | −47.8 | 0.8 | −35.9 | 0.6 | 5 |
| Valrubicin | Anticancer agent | −7.2 | −49.6 | 3.1 | −29.7 | 2.8 | 6 |
| Teniposide | Anticancer agent | −9.4 | −49.9 | 2.9 | −28.6 | 1.4 | 7 |
| Aprepitant | Prevent nausea and vomiting | −7.4 | −44.4 | 5.7 | −30.2 | 4.8 | 8 |
| Nelfinavir | Antiviral agent | −6.5 | −39.5 | 5.6 | −32.3 | 4.7 | 9 |
| Cefpiramide | Antibiotic | −7.3 | −38.3 | 7.6 | −35.5 | 3.2 | 10 |
| Ergotamine | Migraine | −7.5 | −41.1 | 6.9 | −28.8 | 4.0 | 11 |
| Pentagastrin | evaluation of gastric function | −9.8 | −47.0 | 7.7 | −26.8 | 9.5 | 12 |
| Calcitriol | Vitamin | −6.6 | −40.2 | 7.5 | −28.0 | 3.6 | 13 |
| Trazodone | Treatment of depression | −2.7 | −41.8 | 2.8 | −25.9 | 3.7 | 14 |
| Amikacin | Antibiotic | −8.6 | −34.9 | 14.4 | −31.7 | 17.5 | 15 |
| Montelukast | Anti-asthma | −6.5 | −37.2 | 3.8 | −27.0 | 4.7 | 16 |
| Raloxifene | Osteoporosis | −3.6 | −40.8 | 3.4 | −24.4 | 3.7 | 17 |
| Verapamil | Hypertension | −3.1 | −39.0 | 8.6 | −25.2 | 4.8 | 18 |
| Remikiren | Hypertension | −8.6 | −36.9 | 3.5 | −26.7 | 1.8 | 19 |
| Trimethobenzamide | Prevent nausea and vomiting | −5.7 | −34.6 | 5.5 | −25.5 | 3.0 | 20 |
| Pravastatin | Hyperlipidemia | −9.0 | −32.7 | 8.7 | −21.5 | 7.5 | 21 |
| Raltitrexed | Anticancer agent | −6.7 | −34.4 | 7.0 | −21.2 | 5.3 | 22 |
| Fluphenazine | Antipsychotic | −3.3 | −36.3 | 0.8 | −18.1 | 2.3 | 23 |
| Lisinopril | Hypertension | −6.4 | −29.5 | 0.5 | −24.3 | 1.5 | 24 |
| Riboflavin | Vitamin | −9.2 | −35.2 | 0.4 | −19.8 | 3.0 | 25 |
| Epirubicin | Anticancer agent | −4.2 | −32.4 | 9.6 | −21.0 | 4.5 | 26 |
| Acarbose | Type 2 diabetes | −11.6 | −37.6 | 2.2 | −15.5 | 2.5 | 27 |
| Tamsulosin | Benign prostatic hypertrophy | −3.5 | −30.4 | 5.0 | −21.0 | 3.2 | 28 |
| Capreomycin | Antibiotic | −6.1 | −13.3 | 16.3 | −23.4 | 22.3 | 29 |
| Celecoxib | NSAID | −6.7 | −25.4 | 2.5 | −20.0 | 2.7 | 30 |
| Chlorthalidone | Hypertension | −5.0 | −27.7 | 0.4 | −17.4 | 0.2 | 31 |
| Ertapenem | Antibiotic | −4.8 | −26.3 | 7.9 | −17.0 | 2.2 | 32 |
| Mefloquine | Antimalarials | −4.9 | −22.7 | 1.8 | −17.5 | 0.9 | 33 |
| Nabumetone | NSAID | −5.9 | −21.7 | 3.8 | −17.7 | 2.7 | 34 |
| Cerivastatin | reduction of LDL cholesterol | −7.7 | −26.0 | 4.7 | −15.7 | 1.5 | 35 |
| Dyphylline | Anti-asthma | −7.0 | −15.3 | 5.7 | −11.6 | 4.3 | 36 |
| NADH | Parkinson and Alzheimer | −9.0 | −17.2 | 15.1 | 0.6 | 25.0 | 37 |
Note. Crystallographic compound is highlighted in grey.