Table 2.
Binding free energy components for complexes between ligands and dimeric SARS-CoV2 Mpro and SARS-CoV Mpro systems (in units of kcal/mol).
| System | ΔEvdw | ΔEele | ΔGele,sol | ΔGnpol,sol | DGmmgbsa |
|---|---|---|---|---|---|
| Dimeric SARS-CoV2 Mpro | |||||
| SARS-CoV2sub1-indomethacin | ND | ND | ND | ND | ND |
| SARS-CoV2sub2-indomethacin | −31.7 ± 4.0 | 85.3 ± 11.0 | −68.8 ± 10.0 | −4.1 ± 0.40 | −19.30 ± 3.0 |
| SARS-CoV2sub1-naftazone | −22.17 ± 4.0 | −32.7 ± 11.0 | 40.47 ± 7.0 | −3.0 ± 0.30 | −17.40 ± 3.0 |
| SARS-CoV2sub2-naftazone | −26.38 ± 2.0 | −26.2 ± 5.0 | 36.54 ± 4.0 | −3.2 ± 0.20 | −19.24 ± 3.0 |
| SARS-CoV2sub1-ofloxacin | −32.27 ± 4.0 | −50.4 ± 11.0 | 58.0 ± 11.0 | −4.0 ± 0.40 | −28.67 ± 4.0 |
| SARS-CoV2sub2-ofloxacin | ND | ND | ND | ND | ND |
| SARS-CoV2sub1-zopiclone | −37.88 ± 3.0 | −114.0 ± 10.0 | 130.0 ± 10.0 | −3.9 ± 0.40 | −25.78 ± 3.0 |
| SARS-CoV2sub2-zopiclone | −38.40 ± 3.0 | −117.5 ± 12.0 | 134.6 ± 13.0 | −3.7 ± 0.30 | −25.0 ± 4.0 |
| SARS-CoV2sub1-sofosbuvir | −34.64 ± 5.0 | −20.27 ± 9.0 | 40.0 ± 8.0 | −4.6 ± 0.60 | −19.51 ± 5.0 |
| SARS-CoV2sub2-sofosbuvir | −37.44 ± 5.0 | −20.0 ± 9.0 | 38.1 ± 8.0 | −4.6 ± 0.60 | −23.94 ± 6.0 |
| SARS-CoV2sub1-pitavastatin | −36.5 ± 3.0 | 62.7 ± 22.0 | −44.2 ± 10.0 | −5.0 ± 0.40 | −23.0 ± 5.0 |
| SARS-CoV2sub2-pitavastatin | −40.4 ± 3.0 | 46.9 ± 12.0 | −27.0 ± 6.0 | −4.7 ± 0.30 | −25.20 ± 4.0 |
| SARS-CoV2sub1-eszopiclone | −38.1 ± 4.0 | −123.5 ± 14.0 | 142.2 ± 14.0 | −3.9 ± 0.40 | −23.30 ± 4.0 |
| SARS-CoV2sub2-eszopiclone | −41.1 ± 3.0 | −154.9 ± 21.0 | 172.0 ± 22.0 | −3.9 ± 0.30 | −27.90 ± 3.0 |
| SARS-CoV2sub1-perampanel | −46.2 ± 3.0 | −25.0 ± 4.0 | 39.1 ± 3.0 | −5.6 ± 0.20 | −37.70 ± 3.0 |
| SARS-CoV2sub2-perampanel | −42.6 ± 2.0 | −23.9 ± 4.0 | 39.8 ± 3.0 | −5.0 ± 0.20 | −31.70 ± 2.0 |
| SARS-CoV2sub1-fenoterol | −34.3 ± 4.0 | −120.8 ± 12.0 | 136.6 ± 12.0 | −4.6 ± 0.50 | −23.1 ± 5.0 |
| SARS-CoV2sub2-fenoterol | −33.4 ± 3.0 | −118.8 ± 10.0 | 129.0 ± 10.0 | −4.4 ± 0.20 | −27.60 ± 4.0 |
| SARS-CoV2sub1-azelastine | −34.4 ± 4.0 | −106.7 ± 12.0 | 118.0 ± 12.0 | −3.9 ± 0.40 | −27.0 ± 3.0 |
| SARS-CoV2sub2-azelastine | −39.27 ± 3.0 | −127.7 ± 15.0 | 142.0 ± 15.0 | −4.63 ± 0.30 | −29.6 ± 3.0 |
| SARS-CoV2sub1-celecoxib | −34.42 ± 3.0 | −14.4 ± 3.0 | 30.9 ± 3.0 | −4.7 ± 0.30 | −22.62 ± 3.0 |
| SARS-CoV2sub2-celecoxib | −30.59 ± 4.0 | −20.0 ± 4.0 | 33.0 ± 3.0 | −4.54 ± 0.50 | −22.13 ± 4.0 |
| SARS-CoV2sub1-nelfinavir | −34.42 ± 3.0 | −14.4 ± 3.0 | 30.9 ± 3.0 | −4.7 ± 0.30 | −22.62 ± 3.0 |
| SARS-CoV2sub2-nelfinavir | −48.73 ± 4.0 | −175.06 ± 13.0 | 184.7 ± 10.0 | −5.9 ± 0.30 | −44.99 ± 5.0 |
| SARS-CoV2sub1-praziquantel | −43.60 ± 4.0 | −18.01 ± 3.0 | 31.3 ± 3.0 | −4.8 ± 0.30 | −35.11 ± 3.7 |
| SARS-CoV2sub2-praziquantel | −43.60 ± 4.0 | −18.01 ± 3.0 | 31.3 ± 3.0 | −4.8 ± 0.30 | −35.11 ± 3.7 |
| SARS-CoV2sub1-ondansetron | −30.0 ± 5.0 | −5.77 ± 5.0 | 20.8 ± 5.0 | −3.4 ± 0.50 | −18.37 ± 5.0 |
| SARS-CoV2sub2-ondansetron | −37.9 ± 5.0 | −15.13 ± 4.0 | 30.0 ± 4.0 | −3.9 ± 0.50 | −26.93 ± 5.0 |
| SARS-CoV2sub1-lemborexant | ND | ND | ND | ND | ND |
| SARS-CoV2sub2-lemborexant | −34.1 ± 4.0 | −5.42 ± 4.0 | 21.6 ± 3.0 | −4.5 ± 0.50 | −22.42 ± 4.0 |
| SARS-CoV2sub1-lopinavir | −49.3 ± 4.0 | −15.2 ± 5.0 | 34.9 ± 4.0 | −6.2 ± 0.44 | −35.80 ± 4.0 |
| SARS-CoV2sub2-lopinavir | −56.9 ± 4.0 | −18.8 ± 6.0 | 40.6 ± 5.0 | −7.2 ± 0.50 | −42.30 ± 4.0 |
| SARS-CoV2sub1-ritonavir | −45.8 ± 5.0 | −10.5 ± 4.0 | 32.5 ± 4.0 | −5.5 ± 0.70 | −29.30 ± 5.0 |
| SARS-CoV2sub2-ritonavir | −47.9 ± 6.0 | −9.0 ± 3.0 | 34.2 ± 5.0 | −5.8 ± 0.80 | −28.50 ± 5.0 |
| Dimeric SARS-CoV2 Mpro | |||||
| SARS-CoVsub1-lopinavir | −38.4 ± 4.0 | −9.5 ± 5.0 | 29.9 ± 5.0 | −4.7 ± 0.44 | −22.70 ± 3.0 |
| SARS-CoVsub2-lopinavir | −43.7 ± 6.0 | −21.7 ± 13.0 | 40.7 ± 13.0 | −5.6 ± 0.80 | −30.30 ± 6.0 |
| SARS-CoVsub1-ritonavir | −49.8 ± 5.0 | −22.6 ± 4.0 | 41.1 ± 4.0 | −6.4 ± 0.60 | −37.70 ± 5.0 |
| SARS-CoVsub2-ritonavir | ND | ND | ND | ND | ND |