CORona Drug InTEractions database
Knowledge-Based Structural Models of SARS-CoV-2 Proteins and Their Complex with Potential Drugs
Atsushi Hijikata Clara Shionyu-Mitsuyama Setsu Nakae Masafumi Shionyu Motonori Ota Shigehiko Kanaya Tsuyoshi Shirai
Abstract
The World Health Organization (WHO) has declared a pandemic of the 2019 novel cornavirus SARS-CoV-2 infection (COVID-19). There is, however, no confirmed anti-COVID-19 therapeutic currently. In order to assist structure-based discovery of repurposing drugs against this disease, knowledge-based models of SARS-CoV-2 proteins were constructed using MODELLER software, and their models were refined by PHENIX and COOT. The model quality was assessed with MolProbity. The ligand molecules in the template structures were compared with approved/experimental drugs and components of natural medicines from the KEGG and KNApSAcK databases. The models suggested several drugs, such as carfilzomib, sinefungin, tecadenoson, and trabodenoson, as potential drugs for COVID-19.
Source: ChemRxiv
Related molecules
Related interactions
| Target | Drug | Type | Result |
|---|---|---|---|
| Putative 2'-O-methyl transferase | Sinefungin | ||
| Putative 2'-O-methyl transferase | Tecadenoson | ||
| Putative 2'-O-methyl transferase | Trabodenoson | ||
| 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