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:	Mandeep Kumar Arora, Parul Grover, Syed Mohammed Basheeruddin Asdaq, Lovekesh Mehta, Ritu Tomar, Mohd. Imran, Anuj Pathak, Ashok Jangra, Jagannath Sahoo, Abdulhakeem S. Alamri, Walaa F. Alsanie, Majid Alhomrani
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	COVID-19 SARS-CoV-2 Molecular docking Poly (ADP-ribose) polymerase enzyme Nicotinamide Biology (General) QH301-705.5
Acceso en línea:	https://doaj.org/article/ce6ca8d427584144b9ea279c3315f236
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spelling	oai:doaj.org-article:ce6ca8d427584144b9ea279c3315f2362021-11-20T04:57:24ZPotential role of nicotinamide analogues against SARS-COV-2 target proteins1319-562X10.1016/j.sjbs.2021.09.072https://doaj.org/article/ce6ca8d427584144b9ea279c3315f2362021-12-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S1319562X21008743https://doaj.org/toc/1319-562XBackground 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.Mandeep Kumar AroraParul GroverSyed Mohammed Basheeruddin AsdaqLovekesh MehtaRitu TomarMohd. ImranAnuj PathakAshok JangraJagannath SahooAbdulhakeem S. AlamriWalaa F. AlsanieMajid AlhomraniElsevierarticleCOVID-19SARS-CoV-2Molecular dockingPoly (ADP-ribose) polymerase enzymeNicotinamideBiology (General)QH301-705.5ENSaudi Journal of Biological Sciences, Vol 28, Iss 12, Pp 7567-7574 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	COVID-19 SARS-CoV-2 Molecular docking Poly (ADP-ribose) polymerase enzyme Nicotinamide Biology (General) QH301-705.5
spellingShingle	COVID-19 SARS-CoV-2 Molecular docking Poly (ADP-ribose) polymerase enzyme Nicotinamide Biology (General) QH301-705.5 Mandeep Kumar Arora Parul Grover Syed Mohammed Basheeruddin Asdaq Lovekesh Mehta Ritu Tomar Mohd. Imran Anuj Pathak Ashok Jangra Jagannath Sahoo Abdulhakeem S. Alamri Walaa F. Alsanie Majid Alhomrani Potential role of nicotinamide analogues against SARS-COV-2 target proteins
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.
format	article
author	Mandeep Kumar Arora Parul Grover Syed Mohammed Basheeruddin Asdaq Lovekesh Mehta Ritu Tomar Mohd. Imran Anuj Pathak Ashok Jangra Jagannath Sahoo Abdulhakeem S. Alamri Walaa F. Alsanie Majid Alhomrani
author_facet	Mandeep Kumar Arora Parul Grover Syed Mohammed Basheeruddin Asdaq Lovekesh Mehta Ritu Tomar Mohd. Imran Anuj Pathak Ashok Jangra Jagannath Sahoo Abdulhakeem S. Alamri Walaa F. Alsanie Majid Alhomrani
author_sort	Mandeep Kumar Arora
title	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_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_sort	potential role of nicotinamide analogues against sars-cov-2 target proteins
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/ce6ca8d427584144b9ea279c3315f236
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Potential role of nicotinamide analogues against SARS-COV-2 target proteins

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