These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
Energetics Based Modeling of Hydroxychloroquine and Azithromycin (2).pdf (644.09 kB)
Energetics Based Modeling of Hydroxychloroquine and Azithromycin Binding to the SARS-CoV-2 Spike (S)Protein - ACE2 Complex
Preprints are manuscripts made publicly available before they have been submitted for formal peer review and publication. They might contain new research findings or data. Preprints can be a draft or final version of an author's research but must not have been accepted for publication at the time of submission.
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.