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Proceeding Paper

Molecular Docking Studies on Various Food Grade Dyes as a Potential Inhibitor of COVID-19

1
Department of Pharmaceutical Sciences and Technology, Birla Institute of Technology, Mesra, Jharkhand 835215, India
2
Departamento de Química Orgánica, Facultad de Ciencias‐Campus de Lugo, Universidad De Santiago De Compostela, 15705 Santiago de Compostela, Spain
3
Department of Chemical Engineering and Technology, Birla Institute of Technology, Mesra, Jharkhand 835215, India
*
Author to whom correspondence should be addressed.
Presented at the 24th International Electronic Conference on Synthetic Organic Chemistry, 15 November–15 December 2020; Available online: https://ecsoc-24.sciforum.net/.
Academic Editors: Julio A. Seijas and M. Pilar Vázquez-Tato
Published: 14 November 2020
In December 2019, the Coronavirus disease-2019 (COVID-19) virus emerged in Wuhan, China. The first resolved COVID-19 crystal structure (main protease) has been developed and various repurposing activities are in process. In this study, a knowledge gap in relation to COVID-19, with the previously known fatal Coronavirus (CoV) epidemics, Severe acute respiratory syndrome (SARS) and Middle East respiratory syndrome (MERS) CoVs, is covered by the investigation of sequence statistics, molecular modelling, virtual screening, docking, and sequence comparison statistics of the COVID-19 main protease. COVID-19 main protease Mpro formed a sequence similarity group with SARS CoV that was distant from MERS CoV. The identity % was 96 and 51 for COVID-19/SARS and COVID-19/MERS CoV sequence comparisons, respectively. We used molecular docking and a molecular interaction approach to identify small-molecules that bind to the isolated Viral S-protein at its host receptor region. These molecules have good solubility and pharmacodynamics properties. They also obey Lipinski’s rule, which makes them promising compounds to pursue further biochemical and cell-based assays to explore their potential for use against COVID-19. We hypothesize that the top score identified molecules that may be used to limit viral recognition of host cells and/or disrupt host-virus interactions. A ranked list of selected compounds is given that can be tested experimentally.
Keywords: Coronavirus disease-2019 (COVID-19); SARS Coronavirus (CoV); MERS CoV; docking Coronavirus disease-2019 (COVID-19); SARS Coronavirus (CoV); MERS CoV; docking
MDPI and ACS Style

Dagur, P.; Seijas, J.A.A.; Mishra, A.; Ghosh, M. Molecular Docking Studies on Various Food Grade Dyes as a Potential Inhibitor of COVID-19. Chem. Proc. 2021, 3, 111. https://0-doi-org.brum.beds.ac.uk/10.3390/ecsoc-24-08353

AMA Style

Dagur P, Seijas JAA, Mishra A, Ghosh M. Molecular Docking Studies on Various Food Grade Dyes as a Potential Inhibitor of COVID-19. Chemistry Proceedings. 2021; 3(1):111. https://0-doi-org.brum.beds.ac.uk/10.3390/ecsoc-24-08353

Chicago/Turabian Style

Dagur, Pankaj, Julio A. A. Seijas, Amarnath Mishra, and Manik Ghosh. 2021. "Molecular Docking Studies on Various Food Grade Dyes as a Potential Inhibitor of COVID-19" Chemistry Proceedings 3, no. 1: 111. https://0-doi-org.brum.beds.ac.uk/10.3390/ecsoc-24-08353

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