Can polyoxometalates (POMs) prevent of coronavirus 2019-nCoV cell entry? Interaction of POMs with TMPRSS2 and spike receptor domain complexed with ACE2 (ACE2-RBD): Virtual screening approaches

The unexpected appearance and global spread of COVID-19 create significant difficulties for healthcare systems and present an unusual challenge for the fast discovery of medicines to combat this fatal disease. Screening metallodrugs libraries from the medicinal inorganic chemistry society may expand the studied ‘chemical space’ and improve the probability of discovering effective anti-COVID drugs, including polyoxometalates. POMs are an oxygen-rich family of inorganic cluster systems that have previously been tested for antiviral action against different types of viruses. Human angiotensin-converting enzyme 2 (ACE2), human transmembrane protease serine 2 (TMPRSS2), and the SARS-CoV-2 spike glycoprotein are required for host cell-mediated viral entrance. Targeting these proteins demonstrates potential possibilities for preventing infections and transmissions in the initial stage. As a result, POMs with known antiviral effects were investigated for this purpose using molecular docking and dynamic simulations. This research shows that POMs can prevent SARS CoV-2 from entering cells by blocking TMPRSS2, which SARS-CoV-2 uses for spike glycoprotein priming. They may also engage with ACE2 and the spike glycoprotein and disrupt their binding by blocking the active sites. We think that a thorough investigation of POMs as possible anti-COVID-19 drugs will provide significant opportunities.