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COVID-19 drug reporposing study pocket similarity approach (2).pdf (1.17 MB)

COVID19 Approved Drug Repurposing: Pocket Similarity Approach

preprint
submitted on 27.07.2020 and posted on 28.07.2020 by Mohamed Fadlalla

SARS CoV 2 has spread worldwide and caused a major outbreak of coronavirus disease 2019 (COVID-19). To date, no licensed drug or a vaccine is available against COVID19.

Starting from all of the resolved SARS CoV2 crystal structures, this study aims to find inhibitors for all of the SARS CoV2 proteins. To achieve this, I used PocketMatch to test the similarity of approved drugs binding sites against all of the binding sites found on SARS CoV 2 proteins. After that docking was used to confirm the results.

I found drugs that inhibit the main protease, Nsp12 and Nsp3. The discovered drugs are either in clinical trials (Sildenafil, Lopinavir, Ritonavir) or have in vitro antiviral activity (Nelfinavir, Indinavir, Amprenavir, depiqulinum , Gemcitabine, Raltitrexed, Aprepitant, montelukast, Ouabain, Raloxifene) whether against SARS CoV 2 or other viruses. In addition to this, further analysis of pockets revealed a steroidal pocket that might open the door to hypotheses on why the mortality of men is higher than women.

Many of the in silico repurposing studies test binding of the compound to the target using docking. The significance of this study adds to the similarity between the drug binding site and the target binding site. This takes into consideration the dynamic behaviour of the pocket after ligand binding.


History

Email Address of Submitting Author

mohamedbadrelmaarif@gmail.com

Institution

University of Khartoum Faculty of Pharmacy

Country

Sudan

ORCID For Submitting Author

0000-0002-3820-1372

Declaration of Conflict of Interest

The author declares no competing financial interest.

Version Notes

in this edit, I added the author information and styling the tables

Licence

Exports