2 thoughts on “Potential Treatments”

1. They’ve been able to narrow it rven furtherbto seven promising compounds. The original link referenced CNN as a source. I wouldn’t trust CNN even if it reported the sky is blue. Fortunately, the linked story also provides a link to the preprint. Here is the conclusion section from the paper. The preprint link is:

   https://chemrxiv.org/articles/Repurposing_Therapeutics_for_the_Wuhan_Coronavirus_nCov-2019_Supercomputer-Based_Docking_to_the_Viral_S_Protein_and_Human_ACE2_Interface/11871402/4

   Conclusion
   Prior work has demonstrated that the COVID-19 associated SARS-CoV-2 virus shares the ACE2 receptor as an entry point for infection with the SARS-CoV. Here we made use of enhanced sampling molecular simulations of structural models of the S-protein of SARS-CoV-2 binding with the ACE2 receptor to generate an ensemble of configurations for ensemble docking.

   Further, we have made use of this ensemble to screen the SWEETLEAD library against the interface and isolated viral S-protein. Our docking calculations have identified 47 potential hits for the interface, with 21 having regulatory data and 20 of these being available for purchase, and 30 for the S-protein alone, with 3 top hits having ZINC15 annotations indicating the existence of prior regulatory agency testing.
   With regards to our interface docking results, we highlighted seven of our top
   compounds, namely those that have been previously used as drugs or as potential drugs. Of the
   highlight interface-binding compounds, three (nitrofurantoin, isoniazid pyruvate, and eriodictyol)
   were found to have a preference for residues belonging to the ACE2 receptor portion of the
   interface, and we hypothesize that these favorable interactions may in-turn limit the binding of
   the SARS-CoV-2 S-protein with the ACE2 receptor, thus restricting infection. With regards to
   screening against the isolated S-protein’s receptor recognition region, the three identified
   compounds of interest were: Cepharanthine, Ergoloid, and Hypericin, with Cepharanthine and
   Hypericin having prior data suggesting their use as antiviral agents against other coronaviruses47,
   49
   . Given the results from both sets of docking calculations, our work indicates that at least the seven compounds identified here would be reasonable initial compounds for experimental investigations in limiting SARS-CoV-2’s virus-host interactions. Furthermore, by providing an extensive ensemble-docking generated ranking of small-molecules, our results offer an important preliminary filtering of compounds for future experimental studies targeting the infection pathway of SARS-CoV-2.
   That the results provided here are a starting point for the repurposing of known small- molecules against SARS-CoV-2 infection. Virtual high-throughput screening is an approximate early-stage drug discovery technique with a high failure rate. Although in all of our own previous

   campaigns (against many different targets) experimentally-validated hits were identified, the hit rate is typically around 10%, meaning 9/10 compounds on average will fail. Moreover, the fact that we have been working so far with homology models, as opposed to high-resolution crystal structures may lead to additional uncertainties. However, by providing an extensive ensemble- docking generated ranking of small-molecules our results offer a preliminary filtering leaving compounds suitable for future experimental studies targeting the infection pathway of SARS- CoV-2.

2. Wonder how deep an impression this “stay at home” time will make on our kids? Who knows? This epidemic may inspire an entire generation of virologists, molecular and computational biologists and geneticists. Human cycling every 30 years. The ultimate treatment.

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