Table 3.
Libdock score of the anti-coronavirus alkaloids and the key amino acids involved in the H-bond interaction with the compounds.
| Alkaloids | 2D Diagram | Libdock Score (Kcal/mol) |
Key Amino Acids |
|---|---|---|---|
|
|
109.11 | TYR 453 PRO 491 GLN 493 SER 494 SER 494 |
|
|
86.92 | ARG 454 PHE 456 SER 469 Glu 471 Gln 474 |
|
|
89.77 | TYR 351 TYR 453 GLN 493 SER 494 |
|
|
72.96 | ARG 454 LYS 458 LYS 458 GLU 471 |
|
|
92.66 | ARG 454 LYS 458 LYS 458 SER 469 GLN 474 |
|
|
106.74 | ARG 454 ARG 457 LYS 458 LYS 458 SER 469 GLN 474 |
|
|
76.08 | SER 469 SER 469 GLU 471 GLN 474 |
|
|
64.26 | PHE 347 ASN 448 ASN 450 |
|
|
79.62 | LYS 458 SER 469 GLN 474 |
|
|
76.46 | ARG 454 LYS 458 SER 469 |
|
|
74.59 | ARG 454 ASP 467 SER 469 |