Table 3.
Top ranked drugs of the FDA approved drug database obtained through 16 independent molecular docking of 3CLpro ensemble representatives of SARS-CoV-2.
| 3CLpro Ensemble representative | Name of the drug (PubChem CID) | Earlier purpose | Structure |
|---|---|---|---|
| RMSD-based clustering | |||
| C1 | Hesperidin (3594) | Bioflavonoid, anti-oxidant, anti-inflammatory |  |
| C2 | Etoposide (36462) | Chemotherapy drug, used in lung cancer too |  |
| C3 | Pranlukast (4887) | Anti-asthamatic, reduces bronchospasm |  |
| C4 | Azelnidipine (65948) | Treats hypertension, calcium channel blocker |  |
| C5 | Epicatechin gallate (107905) | Flavonoid, treated for pre-diabetes |  |
| C6 | Brinzolamide (68844) | Ocular Hypertension |  |
| C7 | Ceftiofur (6328657) | Anti-bacterial, veterinary drug |  |
| C8 | Artesunate (6917864) | Treats malaria, combination therapy mefloquine |  |
| C9 | Ivermectin (6321424) | Treats parasitic infections |  |
| C10 | Peimine (131900) | Anti-inflammatory |  |
| C11 | Empagliflozin (11949646) | Treats Type2-Diabetes |  |
| C12 | Agenerase/Amprenavir (65016) | Antiviral, inhibits HIV protease |  |
| Markov state modelling (MSM) Analysis | |||
| C13 | Cefazedone (71736) | Antibacterial |  |
| C14 | Indinavir (5362440) | Antiviral, inhibits HIV protease |  |
| C15 | Ceftin (6321416) | Antibacterial, used against pneumonia |  |
| C16 | Ceftizoxime (6533629) | Antibiotic, used against life threating bacterial infections |  |