Table 1. Results of the VS Campaign on the Crystal Structure of SARS-CoV-2 Mpro (6LU7)a.
| Drug Name | Dock score | Nwat-MMGBSAb |
|---|---|---|
| Angiotensin II | –124.4 | –120.3 ± 10.1 |
| GHRP-2 | –132.6 | –106.0 ± 8.3 |
| Indinavir | –122.4 | –86.5 ± 5.7 |
| Polymyxin B | –107.9 | –84.2 ± 8.3 |
| Fexofenadine | –107.8 | –77.0 ± 7.8 |
| Atazanavir | –109.6 | –73.0 ± 7.6 |
| Cobicistat | –124.3 | –72.8 ± 8.3 |
| Aliskiren | –109.9 | –70.9 ± 6.5 |
| Lercanidipine | –106.6 | –67.4 ± 8.4 |
| Darunavir | –108.1 | –66.6 ± 6.8 |
| Montelukast | –112.8 | –54.9 ± 6.8 |
| Latanoprost | –108.5 | –52.5 ± 4.2 |
| Octenidine | –114.0 | –50.8 ± 4.9 |
| Velpatasvir | –108.4 | –46.5 ± 8.1 |
| Tyloxapol | –112.3 | –42.5 ± 6.5 |
| Salvianolic acid B | –124.4 | –41.1 ± 11.0 |
| Nilotinib | –106.6 | –40.1 ± 8.6 |
| Siponimod | –105.9 | –38.5 ± 6.0 |
| Travoprost | –114.9 | –35.6 ± 6.1 |
| Vitamin A Palmitate | –107.6 | –35.5 ± 6.1 |
| Penfluridol | –110.1 | –30.2 ± 7.3 |
| Clindamycin | –106.2 | –20.5 ± 15.4 |
| Ledipasvir | –109.6 | –20.1 ± 7.8 |
| Elbasvir | –106.3 | –19.8 ± 9.9 |
a
Top 2% of compounds selected from the docking of 3118 FDA approved drugs and rescored by Nwat-MMGBSA (Nwat = 30) are shown. Compounds that ranked better than the reference are highlighted in bold. The 6LU7 crystallographic ligand of the SARS-CoV-2 main protease (6LU7) was used as the reference. Docking and Nwat-MMGBSA scores are −132.7 and −70.6 ± 8.0 kcal/mol, respectively.
b
Nwat-MMGBSA rescoring was done considering 30 explicit water molecules around the ligand (Nwat = 30).