CORona Drug InTEractions database
Virtual screening of approved clinic drugs with main protease (3CLpro) reveals potential inhibitory effects on SARS-CoV-2
Qiang Wang, Ying Zhao, Xiaojia Chen, An Hong
Abstract
3CLpro is the main protease of the novel coronavirus (SARS-CoV-2) responsible for their intracellular duplication. Based on virtual screening technology and molecular dynamics simulation, we found 23 approved clinical drugs such as Viomycin, Capastat, Carfilzomib and Saquinavir, which showed high affinity with the 3CLpro active sites. These findings showed that there were potential drugs that inhibit SARS-Cov-2's 3CLpro in the current clinical drug library, and these drugs can be further tested or chemically modified for the treatment of COVID-19.
Source: PubMed
Related molecules
Related interactions
| Target | Drug | Type | Result |
|---|---|---|---|
| 3C-like protease | Viomycin | ||
| 3C-like protease | Saquinavir | ||
| 3C-like protease | Capreomycin | ||
| 3C-like protease | Carfilzomib |
| Target | Target affiliation | Drug | Type | Result |
|---|---|---|---|---|
| Target | Target affiliation | Drug | Type | Result |
| Name | Synonyms | Genes | Origin |
|---|---|---|---|
| Name | Synonyms | Genes | Origin |
| Name | Synonyms | PubChem | DrugBank | RCSB PDB | ATC |
|---|---|---|---|---|---|
| Name | Synonyms | PubChem | DrugBank | RCSB PDB | ATC |
| Title | Authors | DOI | Source | Article type | Date |
|---|---|---|---|---|---|
| Title | Authors | DOI | Source | Article type | Date |
| Title | Status | Phases | Start Date | Prim. Comp. Date | Comp. Date | First Post. Date |
|---|---|---|---|---|---|---|
| Title | Status | Phases | Start Date | Prim. Comp. Date | Comp. Date | First Post. Date |
CORDITE (CORona Drug InTEractions database) collects and aggregates data from PubMed, MedRxiv, BioRxiv, ChemRxiv and PMC for SARS-CoV-2. Its main focus is set on drug interactions either addressing viral proteins or human proteins that could be used to treat COVID. It collects and provides up-to-date information on computational predictions, in vitro, as well as in vivo study data.
The information provided is for research only and we cannot guarantee the correctness of the data.
Please contact dominik.heider@uni-muenster.de for further information.
Programmable access
There is an open API for access programmatically to the database. The API will print a JSON output:
- Interactions
https://cordite-api.uni-muenster.de/api.php?action=list&table=interaction
- Targets
https://cordite-api.uni-muenster.de/api.php?action=list&table=target
- Drugs
https://cordite-api.uni-muenster.de/api.php?action=list&table=drug
- Publications
https://cordite-api.uni-muenster.de/api.php?action=list&table=publication
- Clinical trials
https://cordite-api.uni-muenster.de/api.php?action=list&table=clinical_trial