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Hypothesis

In Silico Insights into the SARS CoV-2 Main Protease Suggest NADH Endogenous Defences in the Control of the Pandemic Coronavirus Infection

Dipartimento di Scienze e Tecnologie Biologiche Chimiche e Farmaceutiche, University of Palermo, Viale delle Scienze–Ed. 17, I-90128 Palermo, Italy
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Received: 22 June 2020 / Revised: 23 July 2020 / Accepted: 24 July 2020 / Published: 26 July 2020
(This article belongs to the Special Issue Drug-Repositioning Opportunities for Antiviral Therapy)
COVID-19 is a pandemic health emergency faced by the entire world. The clinical treatment of the severe acute respiratory syndrome (SARS) CoV-2 is currently based on the experimental administration of HIV antiviral drugs, such as lopinavir, ritonavir, and remdesivir (a nucleotide analogue used for Ebola infection). This work proposes a repurposing process using a database containing approximately 8000 known drugs in synergy structure- and ligand-based studies by means of the molecular docking and descriptor-based protocol. The proposed in silico findings identified new potential SARS CoV-2 main protease (MPRO) inhibitors that fit in the catalytic binding site of SARS CoV-2 MPRO. Several selected structures are NAD-like derivatives, suggesting a relevant role of these molecules in the modulation of SARS CoV-2 infection in conditions of cell chronic oxidative stress. Increased catabolism of NAD(H) during protein ribosylation in the DNA damage repair process may explain the greater susceptibility of the elderly population to the acute respiratory symptoms of COVID-19. The molecular modelling studies proposed herein agree with this hypothesis. View Full-Text
Keywords: coronavirus; COVID-19; SARS-CoV-2 main protease; DRUDIT web service; molecular docking; HIV-protease; NADH coronavirus; COVID-19; SARS-CoV-2 main protease; DRUDIT web service; molecular docking; HIV-protease; NADH
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MDPI and ACS Style

Martorana, A.; Gentile, C.; Lauria, A. In Silico Insights into the SARS CoV-2 Main Protease Suggest NADH Endogenous Defences in the Control of the Pandemic Coronavirus Infection. Viruses 2020, 12, 805. https://0-doi-org.brum.beds.ac.uk/10.3390/v12080805

AMA Style

Martorana A, Gentile C, Lauria A. In Silico Insights into the SARS CoV-2 Main Protease Suggest NADH Endogenous Defences in the Control of the Pandemic Coronavirus Infection. Viruses. 2020; 12(8):805. https://0-doi-org.brum.beds.ac.uk/10.3390/v12080805

Chicago/Turabian Style

Martorana, Annamaria, Carla Gentile, and Antonino Lauria. 2020. "In Silico Insights into the SARS CoV-2 Main Protease Suggest NADH Endogenous Defences in the Control of the Pandemic Coronavirus Infection" Viruses 12, no. 8: 805. https://0-doi-org.brum.beds.ac.uk/10.3390/v12080805

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