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.
- Micafungin SodiumExisting use: Candidiasis66.8% AI-predicted activityagainst MRSA50+ registered studies
- AbemaciclibExisting use: Breast cancer, Breast carcinoma, Breast neoplasm and 3 more66.4% AI-predicted activityagainst MRSA50+ registered studies
- RisperidoneExisting use: Aggressive behavior, Autism, Bipolar disorder and 4 more66.4% AI-predicted activityagainst MRSA50+ registered studies
- Lazertinib MesylateExisting use: Non-small cell lung carcinoma66.1% AI-predicted activityagainst MRSANo documented evidence found
- Desmopressin AcetateExisting use: Central diabetes insipidus, Diabetes insipidus, Enuresis and 5 more65.8% AI-predicted activityagainst MRSA50+ registered studies
- Terazosin HydrochlorideExisting use: Benign prostatic hyperplasia65.8% AI-predicted activityagainst MRSA41 registered studies
- VemurafenibExisting use: Cancer, Cutaneous melanoma, Melanoma and 2 more65.8% AI-predicted activityagainst MRSA50+ registered studies
- Caspofungin AcetateExisting use: Aspergillosis, Candidemia, Candidiasis and 1 more65.5% AI-predicted activityagainst MRSA50+ registered studies
- VenetoclaxExisting use: Cancer, Chronic lymphocytic leukemia, Neoplasm65.5% AI-predicted activityagainst MRSA50+ registered studies
- Larotrectinib SulfateExisting use: Abdominal Neoplasms, Cancer, Metastasis and 1 more65.4% AI-predicted activityagainst MRSA5 registered studies
- SirolimusExisting use: Adenoma sebaceum, Angiofibroma, Cancer and 5 more65.2% AI-predicted activityagainst MRSA50+ registered studies
- AfamelanotideExisting use: Erythropoietic protoporphyria65.1% AI-predicted activityagainst MRSA23 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.