Table 4.
Top ranked drugs of the SWEETLEAD 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 | Tobramycin (36294) | Antibiotic, antibacterial activity |  |
| C2 | Lanreotide acetate (71349) | Used to treat Acromegaly, inhibits the growth hormone |  |
| C3 | Lenapenem (216262) | carbapenem antibiotic with bactericidal activity, penicillin binding protein |  |
| C4 | Neomycin (8378) | Aminoglycoside antibiotic |  |
| C5 | Riboflavin tetrabutyrate (92140) | One component of the multi-vitamin drugs |  |
| C6 | Sennosides (5199) | Stimulant laxative |  |
| C7 | Gentamicin (3467) | Antibacterial, used against pneumonia |  |
| C8 | Terlipressin (72081) | Vasoactive drug, used to manage low blood pressure |  |
| C9 | Ribostamycin (33042) | Aminoglycoside-aminocyclitol antibiotic |  |
| C10 | Tobramycin (36294) | Antibiotic, antibacterial activity |  |
| C11 | Neomycin (8378) | Aminoglycoside antibiotic |  |
| C12 | Neomycin (8378) | Aminoglycoside antibiotic |  |
| Markov State Modelling (MSM) Analysis | |||
| C13 | Lypressin (644076) | Used against diabetes insipidus |  |
| C14 | Amikacin (37768) | Antibiotic, Multi-drug resistant tuberculosis |  |
| C15 | Vasopressin tannate (8230) | Antidiuretic drug, used against diabetes insipidus |  |
| C16 | Netilmicin (441306) | Antibiotic, treatment against severe bacterial infections |  |