Simeprevir Sodium
FDA-approved product (capsule, oral), marketed as Olysio.
- Registered studies
- 0
- Lab records
- 0
- Pathogens at ≥40%
- 4 of 4
Chemical structure
Existing / approved use
Documented · FDA, WHO, ChEMBLApproved for
- Chronic hepatitis C virus infection
Indications ChEMBL records as approved, from FDA and DailyMed labels. Label ↗
- WHO therapeutic group
- Antivirals for treatment of hcv infections
- Anti-infective classification
- Classified as another kind of anti-infective (for example an antifungal, antiviral or antiparasitic medicine).WHO ATC J05AP05
Repurposing investigation
This medicine is being investigated here for AI-predicted antimicrobial activity against E. coli, MRSA, K. pneumoniae and M. tuberculosis. It was surfaced computationally for further investigation; it is not an established treatment for these infections.
AI-predicted activity
AI prediction · nothing measured- MRSA68.6% AI-predicted activityAt or above the ≥40% mark this site uses to surface candidates.
- E. coli53.2% AI-predicted activityAt or above the ≥40% mark this site uses to surface candidates.
- K. pneumoniae47.3% AI-predicted activityAt or above the ≥40% mark this site uses to surface candidates.
- M. tuberculosis55.4% AI-predicted activityAt or above the ≥40% mark this site uses to surface candidates.
A model’s estimate of laboratory activity against each pathogen species. It is not clinical effectiveness.
Evidence
Clinical and experimental
Documented evidenceClinical
No evidence found
The registry was searched and no registered study names this medicine.
Experimental
No evidence found
No laboratory measurement against the four pathogens in the ChEMBL records loaded here.
Docking
Computational · nothing measuredDihydrofolate reductase ↗ (E. coli)
Not yet docked: queued in the docking rundetails
KPC-2 carbapenemase ↗ (K. pneumoniae)
Not yet docked: queued in the docking rundetails
Enoyl-ACP reductase (InhA) ↗ (M. tuberculosis)
Not yet docked: queued in the docking rundetails
Dihydrofolate reductase ↗ (MRSA)
Not yet docked: queued in the docking rundetails
AutoDock Vina, one experimentally solved protein per pathogen. This project’s screening target is -7.0 kcal/mol, its own mark rather than a universal cutoff. A docking score is a structural hypothesis, not proof of binding, and requires experimental validation.
Other medicines to investigate
AI prediction · nothing measuredOther repurposing candidates: approved medicines besides Simeprevir Sodium with AI-predicted activity ≥40% against the chosen pathogen, leaving out existing antimicrobials. They are computational candidates for further investigation, not alternatives and not recommendations.
Sorted by AI-predicted activity, high to low. The order is not a ranking of which medicine is better.
- Tenapanor HydrochlorideExisting use: Constipation, Constipation disorder, Irritable bowel syndrome43.6% AI-predicted activityagainst E. coli2 registered studies
- Fosaprepitant DimeglumineExisting use: Cancer, Chemotherapy-induced nausea and vomiting, Nausea and 3 more43.5% AI-predicted activityagainst E. coli21 registered studies
- Sunitinib MalateExisting use: Cancer, Clear cell renal carcinoma, Gastrointestinal stromal tumor and 6 more43.5% AI-predicted activityagainst E. coli50+ registered studies
- Trazodone HydrochlorideExisting use: Depressive disorder, Major depressive disorder43.5% AI-predicted activityagainst E. coli50+ registered studies
- Donepezil HydrochlorideExisting use: Alzheimer disease, Dementia43.4% AI-predicted activityagainst E. coli50+ registered studies
- EtravirineExisting use: HIV infection, HIV-1 infection, Viral disease43.4% AI-predicted activityagainst E. coli50+ registered studies
- OmeprazoleExisting use: Duodenal ulcer, Dyspepsia, Esophagitis and 5 more43.3% AI-predicted activityagainst E. coli50+ registered studies
- Esomeprazole SodiumExisting use: Ankylosing spondylitis, Duodenal ulcer, Esophagitis and 5 more43.3% AI-predicted activityagainst E. coli46 registered studies
- Pasireotide PamoateExisting use: Acromegaly, Pituitary-dependent Cushing's disease43.3% AI-predicted activityagainst E. coli1 registered study
- EntecavirExisting use: Chronic hepatitis B virus infection, Hepatitis B virus infection, Liver disease and 1 more43.3% AI-predicted activityagainst E. coli50+ registered studies
- Azilsartan KamedoxomilExisting use: Hypertension, Stroke43.2% AI-predicted activityagainst E. coli1 registered study
- EzetimibeExisting use: Cardiovascular disease, Familial hypercholesterolemia, Homozygous familial hypercholesterolemia and 2 more43.1% AI-predicted activityagainst E. coli50+ registered studies
Registered studies
A registration describes a study; it does not establish a positive result.
No evidence found: the registry was searched and no registered study names this medicine.