Molecular docking of a bioactive compound of C. sinensis n-heptadecanol-1 with opportunistic fungi

With the expansion of immune-impaired people during second wave of Covid-19 the case of mucormycosis and aspergillosis caused by different fungi such as Rhizopus oryzae, Candida albicans and Aspergillus niger arose in different states. The current study reveals the molecular interaction of ligand an...

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Autores principales:	Surbhi Pradhan, R.C. Dubey
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	n-Heptadecanol-1 R. oryzae C. albicans A. niger Molecular docking Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/a615004b04e54504bea6855f94025e7f
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spelling	oai:doaj.org-article:a615004b04e54504bea6855f94025e7f2021-11-26T04:40:22ZMolecular docking of a bioactive compound of C. sinensis n-heptadecanol-1 with opportunistic fungi2666-086510.1016/j.crgsc.2021.100208https://doaj.org/article/a615004b04e54504bea6855f94025e7f2021-01-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S2666086521001557https://doaj.org/toc/2666-0865With the expansion of immune-impaired people during second wave of Covid-19 the case of mucormycosis and aspergillosis caused by different fungi such as Rhizopus oryzae, Candida albicans and Aspergillus niger arose in different states. The current study reveals the molecular interaction of ligand and protein to find the novel and natural drug. The molecular docking was carried out by CB-dock tool and the ligand compound n-heptadecanol-1 were docked with different protein of opportunistic fungi. The most significant outcomes were depicted against C. albicans (−4.6 kcal/mol) followed by R. oryzae (−3.9 kcal/mol) and A. niger (−3.0 kcal/mol). n-heptadecanol-1 showed therapeutic potential and eliminates the issue of drug inadequacy that could act as potential anti-fungal agent.Surbhi PradhanR.C. DubeyElsevierarticlen-Heptadecanol-1R. oryzaeC. albicansA. nigerMolecular dockingChemistryQD1-999ENCurrent Research in Green and Sustainable Chemistry, Vol 4, Iss , Pp 100208- (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	n-Heptadecanol-1 R. oryzae C. albicans A. niger Molecular docking Chemistry QD1-999
spellingShingle	n-Heptadecanol-1 R. oryzae C. albicans A. niger Molecular docking Chemistry QD1-999 Surbhi Pradhan R.C. Dubey Molecular docking of a bioactive compound of C. sinensis n-heptadecanol-1 with opportunistic fungi
description	With the expansion of immune-impaired people during second wave of Covid-19 the case of mucormycosis and aspergillosis caused by different fungi such as Rhizopus oryzae, Candida albicans and Aspergillus niger arose in different states. The current study reveals the molecular interaction of ligand and protein to find the novel and natural drug. The molecular docking was carried out by CB-dock tool and the ligand compound n-heptadecanol-1 were docked with different protein of opportunistic fungi. The most significant outcomes were depicted against C. albicans (−4.6 kcal/mol) followed by R. oryzae (−3.9 kcal/mol) and A. niger (−3.0 kcal/mol). n-heptadecanol-1 showed therapeutic potential and eliminates the issue of drug inadequacy that could act as potential anti-fungal agent.
format	article
author	Surbhi Pradhan R.C. Dubey
author_facet	Surbhi Pradhan R.C. Dubey
author_sort	Surbhi Pradhan
title	Molecular docking of a bioactive compound of C. sinensis n-heptadecanol-1 with opportunistic fungi
title_short	Molecular docking of a bioactive compound of C. sinensis n-heptadecanol-1 with opportunistic fungi
title_full	Molecular docking of a bioactive compound of C. sinensis n-heptadecanol-1 with opportunistic fungi
title_fullStr	Molecular docking of a bioactive compound of C. sinensis n-heptadecanol-1 with opportunistic fungi
title_full_unstemmed	Molecular docking of a bioactive compound of C. sinensis n-heptadecanol-1 with opportunistic fungi
title_sort	molecular docking of a bioactive compound of c. sinensis n-heptadecanol-1 with opportunistic fungi
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/a615004b04e54504bea6855f94025e7f
work_keys_str_mv	AT surbhipradhan moleculardockingofabioactivecompoundofcsinensisnheptadecanol1withopportunisticfungi AT rcdubey moleculardockingofabioactivecompoundofcsinensisnheptadecanol1withopportunisticfungi
_version_	1718409858840002560

Molecular docking of a bioactive compound of C. sinensis n-heptadecanol-1 with opportunistic fungi

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