Table 1. Drug selected as potential inhibitors of 3СLpro COVID-19 and values of their binding.
|
Drug |
Structure |
ScorFunc |
MM-GBSA |
H-bond |
|
Neratinib |
 |
-84.8 |
-50.15 |
1.28 |
|
Dalargin |
 |
-96.7 |
-35.12 |
4.42 |
|
Indinavir |
 |
-85.8 |
-48.09 |
2.22 |
|
Telaprevir |
 |
-89.1 |
-56.87 |
3.68 |
|
Enasidenib |
 |
-60.5 |
-39.73 |
1.54 |
|
Dimorpholamine |
 |
-65.6 |
-42.42 |
0.6 |
|
Edatrexate |
 |
-67.8 |
-5.44 |
2.26 |
|
Inositol nicotinate |
 |
-89.1 |
-53.80 |
2.72 |
|
Stallimycin |
 |
-77.0 |
-48.21 |
4.28 |
|
Brigatinib |
 |
-80.1 |
-36.38 |
0.96 |
Note. ScorFunc — Dock6 scoring function (kkal/mol); MM-GBSA – binding energy determined using MM-GBSA method (kkal/mol); H-bond — average quantity of hydrogen bonds during molecular dynamics trajectory.