Table 3. Results of the VS Campaign on the Crystal Structure of SARS-CoV-2 S-Protein RBD Binding Site 1a.
| Drug name | Dock score | Nwat-MMGBSAb |
|---|---|---|
| Polymyxin B | –107.6 | –152.1 ± 11.5 |
| Colistin | –101.7 | –149.4 ± 12.5 |
| Daptomycin | –95.2 | –137.8 ± 13.1 |
| Oritavancin | –93.6 | –126.8 ± 13.3 |
| Thymopentin | –92.4 | –121.9 ± 14.6 |
| Terlipressin | –103.7 | –118.0 ± 9.6 |
| Lypressin | –103.2 | –111.3 ± 12.6 |
| Vancomycin | –96.2 | –104.6 ± 17.9 |
| Leuprolide | –110.7 | –101.3 ± 10.8 |
| Alarelin | –104.6 | –98.3 ± 8.9 |
| Deferoxamine | –90.8 | –97.4 ± 9.0 |
| Bacitracin | –93.9 | –97.0 ± 11.8 |
| Sennoside B | –91.3 | –94.9 ± 8.9 |
| Angiotensin II | –104.2 | –94.8 ± 11.6 |
| Salvianolic acid B | –104.5 | –93.9 ± 10.2 |
| Gonadorelin | –104.2 | –93.5 ± 8.7 |
| Nafarelin | –111.8 | –90.3 ± 11.5 |
| Amphotericin B | –108.0 | –89.2 ± 11.8 |
| Madecassoside | –96.0 | –88.5 ± 10.2 |
| Micafungin | –95.6 | –86.0 ± 12.4 |
| Mupirocin | –91.4 | –82.1 ± 7.0 |
| Goserelin | –107.9 | –81.0 ± 12.7 |
| Nystatin | –102.2 | –78.8 ± 12.8 |
| Echinacoside | –93.2 | –71.9 ± 9.5 |
| Dalbavancin | –90.7 | –69.7 ± 12.5 |
| Tyloxapol | –106.6 | –68.5 ± 7.7 |
| Icatibant | –115.8 | –67.9 ± 10.4 |
| Landiolol | –91.6 | –67.3 ± 12.4 |
| Venetoclax | –92.5 | –66.9 ± 7.3 |
| Vilanterol | –95.1 | –65.5 ± 8.7 |
| Montelukast | –97.6 | –65.3 ± 11.9 |
| Salmeterol | –100.4 | –64.6 ± 7.5 |
| Ginsenoside Rb1 | –96.2 | –64.2 ± 10.9 |
| Somatostatin | –98.6 | –61.2 ± 10.2 |
| Ledipasvir | –97.4 | –60.8 ± 8.5 |
| Zafirlukast | –91.0 | –57.7 ± 6.0 |
| Latanoprost | –98.0 | –56.5 ± 7.4 |
| Fexofenadine | –91.0 | –53.3 ± 17.9 |
| Velpatasvir | –91.3 | –53.1 ± 8.7 |
| Nebivolol | –90.9 | –52.2 ± 7.5 |
| Azelnidipine | –91.1 | –51.6 ± 7.6 |
| Astemizole | –91.9 | –51.1 ± 5.5 |
| Pranlukast | –91.5 | –50.3 ± 5.6 |
| Travoprost | –89.9 | –49.1 ± 8.5 |
| Vilazodone | –97.0 | –48.6 ± 5.9 |
| Aclidinium | –90.0 | –48.5 ± 6.4 |
| Octenidine | –102.4 | –48.1 ± 9.5 |
| Elbasvir | –97.4 | –47.8 ± 10.0 |
| L-Ascorbyl 6-palmitate | –90.8 | –47.7 ± 8.0 |
| Silodosin | –90.3 | –47.1 ± 9.2 |
| Ponatinib | –96.6 | –44.6 ± 7.7 |
| Ebastine | –95.2 | –44.3 ± 7.9 |
| Vitamin K2 | –95.7 | –41.5 ± 6.1 |
| Posaconazole | –99.5 | –32.6 ± 7.7 |
| Penfluridol | –90.3 | –31.5 ± 9.1 |
| Vitamin A | –96.6 | –31.1 ± 8.1 |
| Lapatinib | –100.8 | –31.1 ± 7.2 |
| Behenic alcohol | –93.4 | –28.8 ± 7.2 |
| Gefarnate | –89.8 | –26.2 ± 10.4 |
| Azilsartan | –90.2 | –24.5 ± 12.4 |
a
Top 2% of compounds selected from the docking of 3118 FDA approved drugs and rescored by Nwat-MMGBSA are shown ranked by Nwat-MMGBSA scores.
b
Energy obtained by using Nwat = 60, ± standard deviation.