COVID-19 has globally spread and has become a new pandemic, but there are still no effective drugs or vaccines to treat or prevent this disease. SARS-CoV-2 invades human cells through its spike proteins interacting with human ACE2 receptors, which may cause severe respiratory syndrome. One strategy to prevent the virus from entering cells is the interruption of the viral spike protein interacting with human ACE2. Facing such an urgent situation, drug repurposing is a promising strategy for rapid drug development. Here, we selected approximately 15000 molecular candidates, including FDA-approved drugs from DrugBank and natural compounds from TCMSP, to perform virtual screening for potential molecules that can target viral spike proteins, which may potentially interrupt the interaction between the human ACE2 receptor and viral spike protein. We found that digitoxin, a cardiac glycoside in DrugBank and bisindigotin, which is extracted from indigo naturalis and polygoni tinctorii foliu, in TCMSP had the highest docking scores. Note that indigo naturalis and the other herbs we found have been applied to prevent infectious diseases in traditional Chinese medicine. We also found that raltegravir, an HIV integrase inhibitor, has a relatively high binding affinity. All the docking results are presented in this article. Based on these docking results, further work will continue to identify potential molecules to prevent the spike protein from binding with the ACE2 receptor.
Authors Tianzi Wei and Hao Wang contributed equally to this work.