Research Article
Alkaloids from Cryptolepis sanguinolenta as Potential Inhibitors of SARS-CoV-2 Viral Proteins: An In Silico Study
Table 1
Comparison of binding free energies (
) and ligand efficiencies of compounds in the literature and this study for validation purposes.
| | Ligand | Free energy of binding, (kcal/mol) | Ligand efficiency () | | Mpro | Mpro | RdRp | RdRp | RdRpol | Mpro | Mpro | RdRp | RdRp | RdRpol |
| | N3 | -7.3# | -8.371 | — | — | — | -0.15 | -0.17 | — | — | — | | Nelfinavir | -8.3 | -10.721 | — | — | | -0.21 | -0.27 | | | | | Luteolin-7-glucoside | -8.1 | -8.171 | — | — | — | -0.25 | -0.39 | — | — | — | | Curcumin | -7.0 | -7.051 | | | — | -0.26 | -0.26 | | — | — | | ATP | — | — | -7.4 | -7.22 | -7.4 | — | — | -0.27 | — | -0.27 | | Remdesivir | — | — | -6.9 | -6.42 | -7.3 | — | — | -0.17 | — | -0.17 | | Lopinavir | -8.7 | -9.411 | -7.8 | — | -8.3 | -0.19 | -0.20 | -0.17 | — | -0.18 | | Hydroxychloroquine | -6.2 | — | -5.4 | — | -5.9 | -0.27 | — | -0.24 | — | -0.26 |
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Data extracted from literature; of native ligand using DINC 2.0; 1Data values reported from Reference [ 44]; 2Data values reported from Reference [ 54]. |
