Table 7. Overall docking and interaction results for best three natural compounds.
| Comp
ID |
Compound
Name |
Interacting
CHIKV protein |
Docking
Score |
Binding
Energy (Kcal/mol) |
Number
of H-bond interaction |
Residues in
molecular interaction |
Hydrophobic
Residues |
|---|---|---|---|---|---|---|---|
| 42 | Catechin-5-
O-gallate |
Capsid | -6.26 | -38.05 | 2 | Glu260, Lys141 | Asp161, His139,
Val140, Trp261 |
| 151 | Rosmarinic
acid |
Capsid | -6.11 | -28.87 | 6 | Lys141,
Glu260, Trp261 |
His139, Val140,
ASP161, Glu259 |
| 12 | Arjungenin | E3 | -6.01 | -30.81 | 2 | Gln52, Arg63 | Ser18, His60,
Ser58 |