Table 1.
The established interactions upon docking the top 4 compounds and the physiological ribonucleotides (GTP) against hMPXV DdRp after dynamics.
|
Compound# (Coconut ID) Generic name |
Hydrophobic interactions | Hydrogen bonds | Salt bridge | |||
| n | Residues | n | Residues | n | Residues | |
| GTP | 8 | R380, Q381, L384, H385, D415, W422, and R757 | 3 | R380 | ||
|
Comp441 (CNP0267280) Salpichrolide J |
6 | W209, I210, K282, R287, Y306, and W422 | 3 | K282 and R287 | ||
|
Comp449 (CNP0082649) 20-Hydroxytubocapsanolide A |
- | - | 3 | N388, S750, and G753 | ||
|
Comp289 (CNP0158693) NA |
3 | L384 | 2 | N388 and S750 | ||
|
Comp295 (CNP0350754) Anabsinthin |
3 | R380, L384, and N413 | 1 | N388 | 2 | R380 and H385 |
Active site residues are in bold. NA: no generic name is available.