CORona Drug InTEractions database
In-Silico Interaction of Hydroxychloroquine Drug with Various Proteins of Coronavirus (SARS-CoV-2): A Computational Approaches to Combat COVID-19
Rishee Kalaria, Hiren K. Patel
Abstract
Most human viral illnesses are a result of a pathogenic occurrence. Some of the diseases caused by these transmissible events have infected millions of people around the world, with some contributing to elevated morbidity/mortality rates in humans. Changes in the viral proteins that act as host receptor ligands may promote spill over between organisms. Finding a remedy along with the putative mechanism to cure COVID-19 spread is the urgent need of recent time. Even though limited amount of data are available, utilizing In silico approaches can be promising for the action. In the present study, In silico approach were performed using receptor-binding domain of Envelop protein, PLpro protein and Spike glycoprotein of SARS-CoV-2 and its interaction with drug Hydroxychloroquine for hinders the epidemic. Based on available data of SARS-CoV and SARS-CoV-2, target proteins structure were predicted using homology modelling and further structures stabilization check using Ramachandran plot. Identification of pockets and cavities in all potential targets performed using CASTp web server and energy minimization was carried out in order to dock these potential targets with the candidate drug Hydroxychloroquine using Patchdock web server. In silico docking study showed that hydroxychloroquine drug interactions with SARS-CoV2 show a higher binding affinity with spike glycoprotein and PLPRO protein compared to protein envelopes that could be ladder for potential targeting and synthesizing of another aniviral drug. In silico methods used in this study, the efficacy of a wide variety of repositioned and/or novel drug candidates could also be tested prior to clinical evaluation.
Source: ChemRxiv
Related molecules
Related interactions
Target | Drug | Type | Result |
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Envelop protein | Hydroxychloroquine | ||
Papain-like proteinases 1/2 | Hydroxychloroquine | ||
Spike glycoprotein | Hydroxychloroquine |
Target | Target affiliation | Drug | Type | Result |
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Target | Target affiliation | Drug | Type | Result |
Name | Synonyms | Genes | Origin |
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Name | Synonyms | Genes | Origin |
Name | Synonyms | PubChem | DrugBank | RCSB PDB | ATC |
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Name | Synonyms | PubChem | DrugBank | RCSB PDB | ATC |
Title | Authors | DOI | Source | Article type | Date |
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Title | Authors | DOI | Source | Article type | Date |
Title | Status | Phases | Start Date | Prim. Comp. Date | Comp. Date | First Post. Date |
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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