Table 1.
List of ten bioactive components from N. sativa, standard drugs hydroxychloroquine and ivermectin and their respective binding to nucleocapsid protein (PDB ID: 6M3M) and papain-like protease (PL-PRO, PDB ID: 6W9C) of SARS-CoV-2.
| S. No. | Ligands | PDB: ID (SARS-CoV-2) | MF and MW of phyto-components | Molecular Structure | Pub Chem CID |
Chemical Class of Ligands | Source |
|---|---|---|---|---|---|---|---|
| 1. | 24-methylene- cycloartanol | 6M3M 6W9C |
MF: C31H52O MW: 440.7 |
 |
94204 | Pentacyclic triterpenoid | Seed oil |
| 2. | Alpha-spinasterol (spinasterol) |
6M3M 6W9C |
MF: C29H48O MW: 412.7 |
 |
5281331 | Steroid | Seed/seed oil |
| 3. | Beta-amyrin | 6W9C | MF: C30H50O MW: 426.7 |
 |
73145 | Pentacyclic triterpenoid | Seed oil |
| 4. | Beta-sitosterol | 6M3M 6W9C |
MF: C29H50O MW: 414.7 |
 |
222284 | Phytosterol | Seed oil |
| 5. | Campesterol | 6M3M 6W9C |
MF: C28H48O MW: 400.7 |
 |
173183 | Phytosterols | Seed/seed oil |
| 6. | Citrostadienol (alpha1-sitosterol) |
6M3M 6W9C |
MF: C30H50O MW: 426.7 |
 |
9548595 | Sterol | Seed oil |
| 7. | Cycloartenol | 6W9C | MF: C30H50O MW: 426.7 |
 |
92110 | Pentacyclic triterpenoid | Seed oil |
| 8. | Cycloeucalenol | 6M3M 6W9C |
MF: C30H50O MW: 426.7 |
 |
101690 | Pentacyclic triterpenoid | Seed oil |
| 9. | Taraxerol | 6M3M 6W9C |
MF: C30H50O MW: 426.7 |
 |
92097 | Pentacyclic triterpenoid | Seed oil |
| 10. | Tirucallol | 6W9C | MF: C30H50O MW: 426.7 |
 |
101257 | Tetracyclic triterpene | Seed oil |
| 11. | Hydroxy- chloroquine | 6M3M 6W9C |
MF: C18H26ClN3O MW: 335.9 |
 |
3652 | 4-aminoquinoline (Standard drug) |
Chemotherapeutic agent |
| 12. | Ivermectin | 6M3M 6W9C |
MF: C48H74O14 MW: 875.1 |  |
6321424 | Macrocyclic lactone (Standard drug) | Derived from Streptomyces avermitilis. |