Table 2.
Docking scores of compounds found within the PubChem set and selected previously published works [11,13,[15], [16], [17], [18], [19], [20], [21]].
| Identifier (CID) | Name | 6LU7 ΔGbind [kcal/mol] | 6WQF ΔGbind [kcal/mol] | 6WZU ΔGbind [kcal/mol] | 7CMD ΔGbind [kcal/mol] | Original score against 6LU7 | Original score against 5R** (3CLpro) i | Original score against 3E9S (PLpro) |
|---|---|---|---|---|---|---|---|---|
| 896 | Melatonin | -7.97 | -7.03 | -6.02 | -6.82 | -10.80 a | ||
| 2719 | Chloroquine | -9.86 | -9.06 | -7.05 | -5.60 | -11.37 b-7.50 c-5.10 f-10.80 f | -13.88 b | |
| 6253 | Cytabarine | -6.74 | -6.19 | -4.96 | -5.79 | -5.43 b | -11.70 b | |
| 37542 | Ribavirin | -7.67 | -6.82 | -5.73 | -5.23 | -38.59 b | -8.30 b | |
| 44093 | Captopril | -6.93 | -6.10 | -6.10 | -5.60 | -4.22 c | ||
| 65028 | Oseltamivir | -10.69 | -9.43 | -7.92 | -7.42 | -4.70 f | -6.891 i | |
| 73115 | Clevudine | -7.02 | -6.96 | -5.09 | -5.89 | -14.52 b | 15.20 b | |
| 119209 | Thymidine-Methyl-T | -7.26 | -6.93 | -6.22 | -5.52 | -18.10 b | -7.57 b | |
| 131411 | Arbidol | -10.40 | -10.03 | -6.47 | -6.30 | -10.12 b | -15.43 b | |
| 213039 | Darunavir | -12.35 | -12.92 | -8.85 | -6.02 | -15.70 a-1.04 b-7.49 c | -8.23 b | |
| 439153 | Dihydrocozymase | -12.60 | -10.79 | -8.69 | -3.40 | -11.016 d-7.0415 e | ||
| 464205 | Tenofovir | -9.05 | -7.07 | -6.06 | -4.69 | -25.06 b | -6.692 i | -8.49 b |
| 492405 | Favipiravir | -5.18 | -4.81 | -4.88 | -4.41 | -19.91 b-5.40 f-6.90 g | -11.89 b | |
| 3002977 | Maraviroc | -12.27 | -12.03 | -8.62 | -8.05 | 0.06 b | -12.61 b | |
| 5280804 | Isoquercetin | -10.87 | -11.43 | -7.78 | -5.18 | -156.08 h | ||
| 9875401 | Rivaroxaban | -10.83 | -9.83 | -8.04 | -9.16 | -14.70 a | ||
| 10182969 | Apixaban | -10.50 | -9.40 | -7.22 | -6.95 | -16.40 a | ||
| 10445549 | Galidesivir | -7.46 | -7.72 | -5.87 | -4.47 | -6.861 i | ||
| 44205240 | Baricitinib | -10.10 | -11.13 | -7.07 | -7.02 | -7.253 i | ||
| 121304016 | Remdesivir | -12.75 | -11.38 | -7.71 | -4.41 | 3.68 b-5.80 c-7.215 d-6.50 f-7.60 g | -7.529 i | -7.75 b |
| 135398641 | Inosine | -7.97 | -7.03 | -6.02 | -4.69 | -10.80 a |
(a) Docking scores from Fischer et al. [13].
(b) Docking scores from Wu et al. [11].
(c) Docking scores from Hosseini and Amanlou [16].
(d) Docking scores from Hall and Ji [15].
(e) Docking scores from Owis et al. [19].
(f) Docking scores from Narkhede et al. [18].
(g) Docking scores from Silva Arouche et al.[20].
(h) Docking scores from Adem et al. [17].
(i) Docking scores from Shah et al. [21], expressed as an average of up to five docking scores against 3CLpro structures (5R7Y, 5R7Z, 5R80, 5R81, 5R82).