Spermine phosphate Inhibits the SARS-CoV-2 Spike–ACE2 Protein-Protein Interaction–as an in silico approach contribute to its antiviral activity against COVID-19

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Estari Mamidala, Rakesh Davella, Pujala Shivakrishna

Abstract

Coronavirus 2019 (COVID-19), triggered by SARS-CoV-2, is reportedly under attack worldwide. The purpose of this survey was to re-subject drugs with possible antiviral activity from the selected drugs to human ACE-2 receptor protein. Molecular docking analysis of the ACE-2 receptor protein against seven drugs identified using the AutoDock 4.2 platform has been conducted to screen with improved possible antiviral activity and other computational methods have been further analysed for potential drugs or COVID-19 drugs. For the purpose of understanding the complex behaviour, the binding-mode of ACE-2 inhibitors was performed by Molecular Dynamic Simulation studies by using GROMACS version 5.1.4. The ability of anti-viral and COVID-19 therapeutic effectiveness is predicted by Spermine phosphate, Bromhexicin hydrochloride, Amentoflavone, Tiotropium, Ipratropium, fenugreekine and theophylline against ACE-2 receptor protein. The maximum binding affinity and reactivity to ACE-2 with −8.61kcal/mol was observed in Spermine phosphate. Spermine phosphate is the anti-viral medicine dependent on in silico results as compared to Chloroquine phosphate, which was found during the current study. Furthermore, the advancement of quick treatment for COVID-19 needs to be facilitated through laboratory and clinical investigations.

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Estari Mamidala, Rakesh Davella, Pujala Shivakrishna. (2021). Spermine phosphate Inhibits the SARS-CoV-2 Spike–ACE2 Protein-Protein Interaction–as an in silico approach contribute to its antiviral activity against COVID-19 . Annals of the Romanian Society for Cell Biology, 4814–4827. Retrieved from https://www.annalsofrscb.ro/index.php/journal/article/view/5933
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