Table 1.
Docking scores of the compounds binding to the PLpro inhibitor binding site.
|
Compound name |
Drugbank ID |
Frequency |
VINA binding energy (kcal/mol) |
Similarity distance |
Negative binding energy/distance similarity |
|---|---|---|---|---|---|
|
VIR250 |
– |
0.279 |
– |
– |
– |
|
GRL0167 |
– |
0.382 |
−10.4 |
– |
– |
|
XR8‐89 |
– |
0.279 |
−10.2 |
– |
– |
|
VBY501 |
– |
0.382 |
−10.2 |
– |
– |
|
Ergometrine |
DB01253 |
0.382 |
−8.0 |
1.0983 |
7.2840 |
|
Indacaterol |
DB05039 |
0.279 |
−7.6 |
1.2657 |
6.0046 |
|
Phentolamine |
DB00692 |
0.279 |
−8.3 |
1.7025 |
4.8752 |
|
Metergoline |
DB13520 |
0.382 |
−9.4 |
2.0399 |
4.6081 |
|
Vandetanib |
DB05294 |
0.382 |
−7.0 |
1.65 |
4.2424 |
|
Epicriptine |
DB11275 |
0.382 |
−10.3 |
2.5965 |
3.9669 |
|
Osimertinib |
DB09330 |
0.279 |
−7.6 |
2.1215 |
3.5824 |
|
Oxamniquine |
DB01096 |
0.279 |
−6.7 |
1.8842 |
3.5559 |
|
Dihydro‐alpha‐ergocryptine |
DB11274 |
0.382 |
−8.9 |
2.5484 |
3.4924 |
|
Tubocurarine |
DB01199 |
0.279 |
−7.4 |
2.3355 |
3.1685 |
|
Clidinium |
DB00771 |
0.279 |
−7.0 |
2.2219 |
3.1505 |
|
Methylergometrine |
DB00353 |
0.382 |
−7.6 |
2.4437 |
3.1100 |
|
Stiripentol |
DB09118 |
0.382 |
−6.8 |
2.2338 |
3.0441 |
|
Orciprenaline |
DB00816 |
0.279 |
−6.6 |
2.1833 |
3.0229 |
|
Clonidine |
DB00575 |
0.382 |
−5.9 |
2.0595 |
2.8648 |
|
Bosutinib |
DB06616 |
0.279 |
−7.4 |
2.8336 |
2.6115 |
|
Nabumetone |
DB00461 |
0.382 |
−7.0 |
2.7469 |
2.5483 |
|
Lacosamide |
DB06218 |
0.382 |
−6.4 |
2.559 |
2.5010 |
|
Almitrine |
DB01430 |
0.382 |
−7.7 |
3.1207 |
2.4674 |
|
Fidaxomicin |
DB08874 |
0.382 |
−8.1 |
3.3195 |
2.4401 |
|
Eugenol |
DB09086 |
0.382 |
−5.9 |
2.4456 |
2.4125 |
|
Mephenesin |
DB13583 |
0.382 |
−6.2 |
2.631 |
2.3565 |
|
Sacubitril |
DB09292 |
0.279 |
−7.8 |
3.3286 |
2.3433 |
|
Medifoxamine |
DB13219 |
0.382 |
−6.9 |
3.0265 |
2.2799 |
|
Methdilazine |
DB00902 |
0.382 |
−6.9 |
3.0404 |
2.2694 |
|
Methscopolamine bromide |
DB00462 |
0.382 |
−6.6 |
3.0323 |
2.1766 |
|
Benzyl alcohol |
DB06770 |
0.382 |
−5.1 |
2.4 |
2.1250 |
|
Digoxin |
DB00390 |
0.279 |
−8.8 |
4.1656 |
2.1125 |
|
Phenoxyethanol |
DB11304 |
0.382 |
−5.4 |
2.6076 |
2.0709 |
|
Diacetyl benzoyl lathyrol |
DB11260 |
0.279 |
−7.5 |
3.746 |
2.0021 |
|
Undecoylium chloride iodine complex |
DB09377 |
0.279 |
−4.9 |
2.5165 |
1.9471 |
|
Cisatracurium |
DB00565 |
0.382 |
−5.9 |
3.037 |
1.9427 |
|
Quinine |
DB00468 |
0.382 |
−7.0 |
3.6113 |
1.9384 |
|
Dichlorobenzyl alcohol |
DB13269 |
0.279 |
−5.1 |
2.7908 |
1.8274 |
|
Bepotastine |
DB04890 |
0.382 |
−6.7 |
3.7253 |
1.7985 |
|
Terconazole |
DB00251 |
0.382 |
−7.3 |
4.0701 |
1.7936 |
|
Citalopram |
DB00215 |
0.382 |
−7.0 |
3.9308 |
1.7808 |
|
Ivabradine |
DB09083 |
0.382 |
−7.0 |
4.3764 |
1.5995 |
|
Escitalopram |
DB01175 |
0.382 |
−6.3 |
4.3764 |
1.4395 |
|
Cinoxate |
DB15467 |
0.382 |
−5.7 |
4.3016 |
1.3251 |
|
Troleandomycin |
DB13179 |
0.279 |
−6.3 |
4.9497 |
1.2728 |
|
Guanidine |
DB00536 |
0.382 |
−4.0 |
3.5501 |
1.1267 |
|
Meglumine |
DB09415 |
0.382 |
−4.4 |
4.6809 |
0.9400 |
|
Dimercaprol |
DB06782 |
0.382 |
−2.9 |
3.3001 |
0.8788 |