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Potential role of nicotinamide analogues against SARS-COV-2 target proteins

BACKGROUND AND OBJECTIVE: Coronavirus 2019 (COVID-19) is caused by ‘severe acute respiratory syndrome coronavirus 2′ (SARS-CoV-2), first reported in Wuhan, China in December 2019, which eventually became a global disaster. Various key mediators have been reported in the pathogenesis of COVID-19. How...

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Autores principales: Arora, Mandeep Kumar, Grover, Parul, Asdaq, Syed Mohammed Basheeruddin, Mehta, Lovekesh, Tomar, Ritu, Imran, Mohd., Pathak, Anuj, Jangra, Ashok, Sahoo, Jagannath, Alamri, Abdulhakeem S., Alsanie, Walaa F., Alhomrani, Majid
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8482651/
https://www.ncbi.nlm.nih.gov/pubmed/34608370
http://dx.doi.org/10.1016/j.sjbs.2021.09.072
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author Arora, Mandeep Kumar
Grover, Parul
Asdaq, Syed Mohammed Basheeruddin
Mehta, Lovekesh
Tomar, Ritu
Imran, Mohd.
Pathak, Anuj
Jangra, Ashok
Sahoo, Jagannath
Alamri, Abdulhakeem S.
Alsanie, Walaa F.
Alhomrani, Majid
author_facet Arora, Mandeep Kumar
Grover, Parul
Asdaq, Syed Mohammed Basheeruddin
Mehta, Lovekesh
Tomar, Ritu
Imran, Mohd.
Pathak, Anuj
Jangra, Ashok
Sahoo, Jagannath
Alamri, Abdulhakeem S.
Alsanie, Walaa F.
Alhomrani, Majid
author_sort Arora, Mandeep Kumar
collection PubMed
description BACKGROUND AND OBJECTIVE: Coronavirus 2019 (COVID-19) is caused by ‘severe acute respiratory syndrome coronavirus 2′ (SARS-CoV-2), first reported in Wuhan, China in December 2019, which eventually became a global disaster. Various key mediators have been reported in the pathogenesis of COVID-19. However, no effective pharmacological intervention has been available to combat COVID-19 complications. The present study screens nicotinamide riboside (NR) and nicotinamide mononucleotide (NMN) as potential inhibitors of this present generation coronavirus infection using an in-silico approach. MATERIALS AND METHODS: The SARS-CoV-2 proteins (nucleocapsid, proteases, post-fusion core, phosphatase, endoriboruclease) and ACE-2 protein were selected. The 2D structure of nicotinamide ribonucleoside and nicotinamide ribonucleotide was drawn using ChemDraw 14.0 and saved in .cdx format. The results were analyzed using two parameters: full fitness energy and binding free energy (ΔG). RESULTS: The full fitness energy and estimated ΔG values from docking of NM, and NMN with selected SARS-CoV-2 target proteins, ADMET prediction and Target prediction indicate the interaction of NR and NMN in the treatment of COVID-19. CONCLUSIONS: Based on full fitness energy and estimated ΔG values from docking studies of NM and NAM with selected SARS-CoV-2 target proteins, ADME prediction, target prediction and toxicity prediction, we expect a possible therapeutic efficacy of NR in the treatment of COVID-19.
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spelling pubmed-84826512021-09-30 Potential role of nicotinamide analogues against SARS-COV-2 target proteins Arora, Mandeep Kumar Grover, Parul Asdaq, Syed Mohammed Basheeruddin Mehta, Lovekesh Tomar, Ritu Imran, Mohd. Pathak, Anuj Jangra, Ashok Sahoo, Jagannath Alamri, Abdulhakeem S. Alsanie, Walaa F. Alhomrani, Majid Saudi J Biol Sci Original Article BACKGROUND AND OBJECTIVE: Coronavirus 2019 (COVID-19) is caused by ‘severe acute respiratory syndrome coronavirus 2′ (SARS-CoV-2), first reported in Wuhan, China in December 2019, which eventually became a global disaster. Various key mediators have been reported in the pathogenesis of COVID-19. However, no effective pharmacological intervention has been available to combat COVID-19 complications. The present study screens nicotinamide riboside (NR) and nicotinamide mononucleotide (NMN) as potential inhibitors of this present generation coronavirus infection using an in-silico approach. MATERIALS AND METHODS: The SARS-CoV-2 proteins (nucleocapsid, proteases, post-fusion core, phosphatase, endoriboruclease) and ACE-2 protein were selected. The 2D structure of nicotinamide ribonucleoside and nicotinamide ribonucleotide was drawn using ChemDraw 14.0 and saved in .cdx format. The results were analyzed using two parameters: full fitness energy and binding free energy (ΔG). RESULTS: The full fitness energy and estimated ΔG values from docking of NM, and NMN with selected SARS-CoV-2 target proteins, ADMET prediction and Target prediction indicate the interaction of NR and NMN in the treatment of COVID-19. CONCLUSIONS: Based on full fitness energy and estimated ΔG values from docking studies of NM and NAM with selected SARS-CoV-2 target proteins, ADME prediction, target prediction and toxicity prediction, we expect a possible therapeutic efficacy of NR in the treatment of COVID-19. Elsevier 2021-12 2021-09-30 /pmc/articles/PMC8482651/ /pubmed/34608370 http://dx.doi.org/10.1016/j.sjbs.2021.09.072 Text en © 2021 The Authors https://creativecommons.org/licenses/by-nc-nd/4.0/This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Original Article
Arora, Mandeep Kumar
Grover, Parul
Asdaq, Syed Mohammed Basheeruddin
Mehta, Lovekesh
Tomar, Ritu
Imran, Mohd.
Pathak, Anuj
Jangra, Ashok
Sahoo, Jagannath
Alamri, Abdulhakeem S.
Alsanie, Walaa F.
Alhomrani, Majid
Potential role of nicotinamide analogues against SARS-COV-2 target proteins
title Potential role of nicotinamide analogues against SARS-COV-2 target proteins
title_full Potential role of nicotinamide analogues against SARS-COV-2 target proteins
title_fullStr Potential role of nicotinamide analogues against SARS-COV-2 target proteins
title_full_unstemmed Potential role of nicotinamide analogues against SARS-COV-2 target proteins
title_short Potential role of nicotinamide analogues against SARS-COV-2 target proteins
title_sort potential role of nicotinamide analogues against sars-cov-2 target proteins
topic Original Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8482651/
https://www.ncbi.nlm.nih.gov/pubmed/34608370
http://dx.doi.org/10.1016/j.sjbs.2021.09.072
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