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.
- LoxapineExisting use: Agitation, Bipolar disorder, Bipolar I disorder and 2 more44.3% AI-predicted activityagainst E. coli37 registered studies
- PaclitaxelExisting use: Breast cancer, Breast carcinoma, Breast neoplasm and 13 more44.2% AI-predicted activityagainst E. coli50+ registered studies
- LifitegrastExisting use: Dry eye syndrome, Eye disease44.2% AI-predicted activityagainst E. coli39 registered studies
- AlvimopanExisting use: Constipation44.2% AI-predicted activityagainst E. coli26 registered studies
- TovorafenibExisting use: Low grade glioma44.1% AI-predicted activityagainst E. coli16 registered studies
- BuprenorphineExisting use: Chronic pain, Drug dependence, Opioid dependence and 4 more44.1% AI-predicted activityagainst E. coli50+ registered studies
- Conivaptan HydrochlorideExisting use: Cardiovascular disease, Heart failure44.1% AI-predicted activityagainst E. coli21 registered studies
- DacomitinibExisting use: Neoplasm, Non-small cell lung carcinoma44.1% AI-predicted activityagainst E. coli50+ registered studies
- CeritinibExisting use: Cancer, Neoplasm, Non-small cell lung carcinoma44.0% AI-predicted activityagainst E. coli50+ registered studies
- FezolinetantExisting use: Hot flashes44.0% AI-predicted activityagainst E. coli32 registered studies
- TolvaptanExisting use: Autosomal dominant polycystic kidney disease, Cardiovascular disease, Congestive heart failure and 4 more44.0% AI-predicted activityagainst E. coli50+ registered studies
- Dapiprazole HydrochlorideExisting use: Glaucoma, Mydriasis, Open-angle glaucoma44.0% AI-predicted activityagainst E. coliNo documented evidence found
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.