An Evaluation of the Potential of Essential Oils against SARS-CoV-2 from In Silico Studies through the Systematic Review Using a Chemometric Approach

Essential oils (EOs) and their compounds have attracted particular attention for their reported beneficial properties, especially their antiviral potential. However, data regarding their anti-SARS-CoV-2 potential are scarce in the literature. Thus, this study aimed to identify the most promising EO...

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Autores principales:	Luiz Torres Neto, Maria Lúcia Guerra Monteiro, Diego Galvan, Carlos Adam Conte-Junior
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	COVID-19 plant species volatile compound antiviral activity hierarchical cluster analysis (HCA) Medicine R Pharmacy and materia medica RS1-441
Acceso en línea:	https://doaj.org/article/67876960b3534f2b9ab978d1236c9eb6
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spelling	oai:doaj.org-article:67876960b3534f2b9ab978d1236c9eb62021-11-25T18:39:38ZAn Evaluation of the Potential of Essential Oils against SARS-CoV-2 from In Silico Studies through the Systematic Review Using a Chemometric Approach10.3390/ph141111381424-8247https://doaj.org/article/67876960b3534f2b9ab978d1236c9eb62021-11-01T00:00:00Zhttps://www.mdpi.com/1424-8247/14/11/1138https://doaj.org/toc/1424-8247Essential oils (EOs) and their compounds have attracted particular attention for their reported beneficial properties, especially their antiviral potential. However, data regarding their anti-SARS-CoV-2 potential are scarce in the literature. Thus, this study aimed to identify the most promising EO compounds against SARS-CoV-2 based on their physicochemical, pharmacokinetic, and toxicity properties. A systematic literature search retrieved 1669 articles; 40 met the eligibility criteria, and 35 were eligible for analysis. These studies resulted in 465 EO compounds evaluated against 11 human and/or SARS-CoV-2 target proteins. Ninety-four EO compounds and seven reference drugs were clustered by the highest predicted binding affinity. Furthermore, 41 EO compounds showed suitable drug-likeness and bioactivity score indices (≥0.67). Among these EO compounds, 15 were considered the most promising against SARS-CoV-2 with the ADME/T index ranging from 0.86 to 0.81. Some plant species were identified as EO potential sources with anti-SARS-CoV-2 activity, such as <i>Melissa officinalis</i> Arcang, <i>Zataria multiflora</i> Boiss, <i>Eugenia brasiliensis</i> Cambess, <i>Zingiber zerumbet</i> Triboun & K.Larsen, <i>Cedrus libani</i> A.Rich, and <i>Vetiveria zizanoides</i> Nash. Our work can help fill the gap in the literature and guide further in vitro and in vivo studies, intending to optimize the finding of effective EOs against COVID-19.Luiz Torres NetoMaria Lúcia Guerra MonteiroDiego GalvanCarlos Adam Conte-JuniorMDPI AGarticleCOVID-19plant speciesvolatile compoundantiviral activityhierarchical cluster analysis (HCA)MedicineRPharmacy and materia medicaRS1-441ENPharmaceuticals, Vol 14, Iss 1138, p 1138 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	COVID-19 plant species volatile compound antiviral activity hierarchical cluster analysis (HCA) Medicine R Pharmacy and materia medica RS1-441
spellingShingle	COVID-19 plant species volatile compound antiviral activity hierarchical cluster analysis (HCA) Medicine R Pharmacy and materia medica RS1-441 Luiz Torres Neto Maria Lúcia Guerra Monteiro Diego Galvan Carlos Adam Conte-Junior An Evaluation of the Potential of Essential Oils against SARS-CoV-2 from In Silico Studies through the Systematic Review Using a Chemometric Approach
description	Essential oils (EOs) and their compounds have attracted particular attention for their reported beneficial properties, especially their antiviral potential. However, data regarding their anti-SARS-CoV-2 potential are scarce in the literature. Thus, this study aimed to identify the most promising EO compounds against SARS-CoV-2 based on their physicochemical, pharmacokinetic, and toxicity properties. A systematic literature search retrieved 1669 articles; 40 met the eligibility criteria, and 35 were eligible for analysis. These studies resulted in 465 EO compounds evaluated against 11 human and/or SARS-CoV-2 target proteins. Ninety-four EO compounds and seven reference drugs were clustered by the highest predicted binding affinity. Furthermore, 41 EO compounds showed suitable drug-likeness and bioactivity score indices (≥0.67). Among these EO compounds, 15 were considered the most promising against SARS-CoV-2 with the ADME/T index ranging from 0.86 to 0.81. Some plant species were identified as EO potential sources with anti-SARS-CoV-2 activity, such as <i>Melissa officinalis</i> Arcang, <i>Zataria multiflora</i> Boiss, <i>Eugenia brasiliensis</i> Cambess, <i>Zingiber zerumbet</i> Triboun & K.Larsen, <i>Cedrus libani</i> A.Rich, and <i>Vetiveria zizanoides</i> Nash. Our work can help fill the gap in the literature and guide further in vitro and in vivo studies, intending to optimize the finding of effective EOs against COVID-19.
format	article
author	Luiz Torres Neto Maria Lúcia Guerra Monteiro Diego Galvan Carlos Adam Conte-Junior
author_facet	Luiz Torres Neto Maria Lúcia Guerra Monteiro Diego Galvan Carlos Adam Conte-Junior
author_sort	Luiz Torres Neto
title	An Evaluation of the Potential of Essential Oils against SARS-CoV-2 from In Silico Studies through the Systematic Review Using a Chemometric Approach
title_short	An Evaluation of the Potential of Essential Oils against SARS-CoV-2 from In Silico Studies through the Systematic Review Using a Chemometric Approach
title_full	An Evaluation of the Potential of Essential Oils against SARS-CoV-2 from In Silico Studies through the Systematic Review Using a Chemometric Approach
title_fullStr	An Evaluation of the Potential of Essential Oils against SARS-CoV-2 from In Silico Studies through the Systematic Review Using a Chemometric Approach
title_full_unstemmed	An Evaluation of the Potential of Essential Oils against SARS-CoV-2 from In Silico Studies through the Systematic Review Using a Chemometric Approach
title_sort	evaluation of the potential of essential oils against sars-cov-2 from in silico studies through the systematic review using a chemometric approach
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/67876960b3534f2b9ab978d1236c9eb6
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An Evaluation of the Potential of Essential Oils against SARS-CoV-2 from In Silico Studies through the Systematic Review Using a Chemometric Approach

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