Table 1 Top five Cucurbitacin I derivatives, a reference compound and 7 commercial drugs in terms of binding affinities with NTD of nucleocapsid protein
From: nCoV-19 therapeutics using cucurbitacin I structural derivatives: an in silico approach
Molecules (PubChem CID) | Affinity (kcal/mol) | Total energy (kcal/mol) | Commercial drugs | Affinity (kcal/mol) | Total energy (kcal/mol) |
|---|---|---|---|---|---|
CBN19 (125125068) |  − 10.27 | 92.01 | Simeprevir |  − 10.56 | 5227.5 |
CBN36 (162939996) |  − 10.20 | 73.67 | Vapreotide |  − 10.45 | 212.33 |
CBN85 (138107616) |  − 10.16 | 83.82 | Atazanavir |  − 9.66 | 82.34 |
CBN76 (125039415) |  − 10.06 | 73.16 | Ivermectin |  − 9.13 | 1375.73 |
CBN96 (162970907) |  − 10.05 | 68.28 | Remdesivir |  − 8.84 | 10.65 |
|  |  |  | Hydroxychloroquine |  − 8.78 | 43.53 |
K31 (2872351) |  − 8.86 | 25.67 | Chloroquine |  − 8.65 | 16.81 |