Energetics Based Modeling of Hydroxychloroquine and Azithromycin Binding to the SARS-CoV-2 Spike (S)Protein - ACE2 Complex

2020-03-24T05:45:59Z (GMT) by Samarth Sandeep Kirk McGregor
The use of hydroxychloroquine to aid in the disruption of the SARS-CoV-2 virus and to cure or at least treat the COVID-19 disease is recently being reviewed in various clinical trials worldwide, but with insufficient examination of the binding of human ACE2 to the viral spike. In order to understand and assess the efficacy of the drug or drug combination, this paper looks at the effect of the pharmaceutical drug hydroxychloroquine, as well as a common co-drug, azithromycin, on the SARS-CoV-2 spike-ACE2 complex by using virtualized quantum mechanical modeling to better characterize binding sites on the complex, assess the binding between these sites and the drug compounds, and enhance community PDB files.