Table 1 Properties profile of candidate compounds and controls.
PubChem ID | Phytochemicals name | Glycoprotein N | Glycoprotein C | Nucleocapsid | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Docking score | Binding Affinity (kcal/mol) | Inhibition constant (Ki) | Interacting residue | Docking score | Binding Affinity (kcal/mol) | Inhibition constant (Ki) | Interacting residue | Docking score | Inhibition constant (Ki) | Binding affinity (kcal/mol) | Interacting residue | ||
10460896 | Calyxin C | −12.32 | −11.44 | 78.10 µM | ARG-461, LYS-199, Leu-299, Lys-247 | −14.95 | −12 to 12 | 51.24 µM | Arg-810, Arg-949 | −18.02 | 32.88 µM | −14.27 | Arg-B70, Arg-B185, Gln-A198 |
10008443 | Calyxin D | −11.30 | −11.26 | 71.01 µM | HIS-249, ASP-301, Lys-247, ARG-461 | −10.68 | −12.39 | 68.67 µM | Arg-810, Lys-813 | −16.51 | 35.98 µM | −13.69 | Arg-B185, Lys-B67, Arg-B70 |
42608060 | Calyxin J | −14.15 | −11.44 | 55.17 µM | ARG-461, LYS-199, Lys-247 | −11.45 | −13.12 | 58.112 µM | Arg 949, Glu 811, Leu 789 | −17.72 | 28.90 µM | −14.24 | Arg-B64, Lys-B74, Arg-B70 |
10436583 | Gericudranins A | −11.74 | −12.85 | 68.67 µM | LYS-199, HIS-249, Leu-199, Leu-299 | −13.39 | −12.85 | −48.62 µM | Arg-949, Lys-813, Asn-592, Glu-811, Asp-793 | −17.13 | 45.33 µM | −14.99 | Arg-B70, Arg-B64 |
101065840 | Blepharocalyxin C | −10.96 | −11.65 | 95.67 µM | LYS-199, GLU-196, Lys-247, HIS-249, Leu-299 | −12.10 | −10.69 | −52.64 µM | Lys-813, Asp-793 | −16.72 | 41.87 µM | −14.57 | Arg-B70, Lys-B67, Arg-B64 |
Native/reference ligands | |||||||||||||
174 | 1,2-ethanediol | −6.22 | −5.70 | 150.71 µM | His-249 Leu-299 | – | – | – | – | – | – | – | – |
195591 | 3-Aminophthalylhydrazido-N-acetyl-beta-glucosaminide | – | – | – | – | −9.05 | −11.42 | 55.007 µM | Thr-796 His-836 Arg-810 | – | – | – | – |
946 | Nitrite ion | – | – | – | – | – | – | – | – | −6.85 | 101 µM | −5.12 | Arg-B64 |
