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 MRSA, E. coli, 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.
- DactinomycinExisting use: Kidney Wilms tumor, Neoplasm95.6% AI-predicted activityagainst MRSALab records exist50+ registered studies
- TaurursodiolExisting use: Bile acids and derivatives79.6% AI-predicted activityagainst MRSA43 registered studies
- LinaclotideExisting use: Constipation, Constipation disorder, Irritable bowel syndrome74.5% AI-predicted activityagainst MRSA50+ registered studies
- PlecanatideExisting use: Constipation74.4% AI-predicted activityagainst MRSA15 registered studies
- OxytocinExisting use: Hemorrhage, Uterine Inertia74.2% AI-predicted activityagainst MRSA50+ registered studies
- PosaconazoleExisting use: Aspergillosis, Candidiasis, Coccidioidomycosis and 2 more72.2% AI-predicted activityagainst MRSA50+ registered studies
- SotorasibExisting use: Neoplasm, Non-small cell lung carcinoma70.6% AI-predicted activityagainst MRSA50+ registered studies
- TemsirolimusExisting use: Cancer, Clear cell renal carcinoma, Mantle cell lymphoma and 2 more70.1% AI-predicted activityagainst MRSA50+ registered studies
- Quizartinib DihydrochlorideExisting use: Acute myeloid leukemia, Myeloid leukemia70.0% AI-predicted activityagainst MRSA4 registered studies
- Irinotecan HydrochlorideExisting use: Adenocarcinoma, Cancer, Carcinoma and 4 more70.0% AI-predicted activityagainst MRSA50+ registered studies
- Deoxycholic AcidExisting use: Other dermatologicals69.3% AI-predicted activityagainst MRSA50+ registered studies
- ChenodiolExisting use: Cerebrotendinous xanthomatosis, Inborn errors of metabolism69.2% AI-predicted activityagainst MRSA30 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.