Table 2. Results of the VS Campaign on the Homology Model of SARS-CoV-2 Mpro (QHD43415)a,b.
| Drug Name | Dock score | Nwat-MMGBSAc,d |
|---|---|---|
| Caspofungin | –108.3 | –97.9 ± 12.4 |
| Lopinavir | –106.5 | –89.9 ± 5.9 |
| Atazanavir | –109.9 | –86.0 ± 7.0 |
| GHRP-2 | –116.7 | –79.2 ± 11.1 |
| Indinavir | –105.4 | –78.6 ± 6.5 |
| Angiotensin II | –125.7 | –75.7 ± 9.2 |
| Dehydroandrographolide Succinate | –99.4 | –61.1 |
| Ritonavir | –112.3 | –58.3 ± 7.8 |
| Azilsartan medoxomil | –102.1 | –54.4 |
| Salvianolic acid B | –116.0 | –51.0 ± 7.7 |
| Vilanterol | –100.7 | –50.9 |
| Elbasvir | –110.2 | –48.0 ± 7.7 |
| Clindamycin | –99.6 | –47.8 |
| Montelukast | –110.1 | –47.5 ± 6.9 |
| Latanoprost | –101.0 | –46.8 |
| Cobicistat | –119.3 | –45.4 ± 11.6 |
| Octenidine | –104.8 | –43.6 |
| Mupirocin | –98.1 | –42.3 |
| Tyloxapol | –105.5 | –41.1 ± 8.3 |
| Echinacoside | –103.1 | –40.0 |
| Salmeterol Xinafoate | –105.3 | –37.9 ± 7.3 |
| Ledipasvir | –101.5 | –37.3 |
| Thonzonium Bromide | –99.3 | –36.7 |
| Lomitapide | –98.1 | –34.2 |
| Travoprost | –99.2 | –34.0 |
| Itraconazole | –100.2 | –32.6 |
| Penfluridol | –106.2 | –31.8 ± 9.6 |
| Cisatracurium besylate | –100.3 | –23.6 |
| Retinol palmitate | –100.1 | –21.8 |
| Terfenadine | –98.1 | –17.7 |
a
The homology model of SARS-CoV-2 Mpro was made available by the Zhang group at https://zhanglab.ccmb.med.umich.edu/C-I-TASSER/2019-nCov/
b
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 4MDS crystallographic ligand in complex with SARS-CoV 3CLpro, a close homologue of SARS-Cov-2 Mpro, was used to compute reference scorings. Docking and Nwat-MMGBSA scores are −96.4 and −59.8 ± 5.3 kcal/mol, respectively.
c
Nwat-MMGBSA rescoring was done considering 30 explicit water molecules around the ligand (Nwat = 30).