Table 2.
Docking results of ligands and standard drugs on SARS-CoV-2 therapeutic targets.
| PLpro | 3CLpro | Helicase | RdRp | 2OMT | S-RBD | ACE2 | TMPRSS2 | |
|---|---|---|---|---|---|---|---|---|
| Binding energy (kcal/mol) | ||||||||
| 3-Galloylcatechin | −5.7 | −6.3 | −9.8 | −8.7 | −8.6 | −5.2 | −8.5 | −8.4 |
| Proanthocyanidin B1 | −4.1 | −5.1 | −10.3 | −9.8 | −10.5 | −6.4 | −9.7 | −8.9 |
| Luteolin 7-galactoside | −4.6 | −5.6 | −9.2 | −8.5 | −9.6 | −6.1 | −8.9 | −8.9 |
| Camostat mesylate | — | — | — | — | — | — | — | −7 |
| Chloroquine | −4.7 | −4.6 | −6.4 | −4.9 | −6.1 | −4.9 | −5.1 | −6 |
| Hydroxychloroquine | −4.6 | −5.3 | −6.5 | −5.5 | −6.3 | −4 | −5.7 | −6.2 |
| Lopinavir | −3.7 | −4.1 | −8.2 | −7.9 | −6.9 | −5.1 | −7.1 | — |
| Nafamostat mesylate | — | — | — | — | — | — | — | −7.9 |
| Remdesivir | −3.6 | −5.2 | −8.1 | −7.3 | −7.2 | −5.5 | −8.1 | −7.1 |
| Ritonavir | −4.2 | −4.1 | −8.4 | −6.3 | −6.9 | −4.5 | −7.9 | — |
The values in bold represent the best scores for each target. PLpro: papain-like protease; 3CLpro: main/3-chymotrypsin-like protease; RdRp: RNA-dependent RNA polymerase; 2OMT: 2-O-methyltransferase; S-RBD: spike receptor-binding domain; ACE2: human angiotensin-converting enzyme 2; TMPRSS2: human type-II transmembrane serine protease.