A molecular docking study identifies dipyridamole as a leading candidate for treating COVID-19.

Key Messages

One way to evaluate the potential of existing drugs for treating a new disease is to perform a type of study called a molecular docking study.

This type of study uses a computer simulation to predict how two or more known molecular structures (for example, a drug and target) will interact.

When used to analyze COVID-19 targets, molecular docking studies identified a number of potential drug candidates for repurposing and of these, dipyridamole was a leading candidate.

When predicting its ability to bind with Mpro, a key protein required for COVID-19 viral replication, dipyridamole had the second-highest score in the study.

Dipyridamole has additional benefits; it has established antiviral properties, it can reduce the risk of thrombosis by decreasing hyper blood clotting activity and it has the ability to stimulate the production of interferon, one of the body’s natural antiviral proteins.


Publication Date: April 3, 2020
Peer Reviewed: No
Publication Type: Original | Preclinical, Theoretical
DOI: https://www.doi.org/10.26434/chemrxiv.12061302.v1

Molecular Docking Reveals the Potential of Aliskiren, Dipyridamole, Mopidamol, Rosuvastatin, Rolitetracycline and Metamizole to Inhibit COVID-19 Virus Main Protease

Omar Aly


Drug repurposing is a fast way to rapidly discover a drug for clinical use. In such circumstances of the spreading of the highly contagious COVID-19, searching for already known drugs is a worldwide demand. In this study, many drugs were evaluated by molecular docking. Among the test compounds, aliskiren (the best), dipyridamole, mopidamol and rosuvastatin showed higher energies of binding than that of the co-crystallized ligand N3 with COVID-19 main protease Mpro. Rolitetracycline showed the best binding with the catalytic center of the protease enzyme through binding with CYS 145 and HIS 41. Metamizole showed about 86 % of the binding energy of the ligand N3 while the protease inhibitor darunavir showed little bit lower binding energy than N3. These results are promising for using these drugs in the treatment and management of the spreading of COVID-19 virus. Also, it could stimulate clinical trials for the use of these drugs by systemic or inhalation route.

The results stimulate the evaluation of these drugs as anti COVID-19 especially aliskiren which showed the highest score of binding with the binding site of N3. This will be added to its renin inhibition and advantage of renin inhibition and possibility of the reduced expression of ACE2[12]. Dipyridamole and mopidamol showed a potential to be more Mpro inhibitor than ligand N3 and darunavir. Also, dipyridamole has the property of antiviral activity beside its use to decrease the hypercoagulabilty that happens due to COVID infection in addition to the property of promoting type I interferon (IFN) responses and protect mice from viral pneumonia [30]. Rolitetracycling is an amazing in its binding mode in the active site of the protease pocket it seemed as it is tailored to be buried in that pocket. Mopidamol and rosuvastatin are slightly better than the co-crystallized ligand N3 and darunavir in binding mode which nominate the as COVID-19 protease inhibitors. Hopefully this study will help in the repurposing a drug for the treatment of COVID-19.