An Evaluation of the Potential of Essential Oils against SARS-CoV-2 from In Silico Studies through the Systematic Review Using a Chemometric Approach
| العنوان: | 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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| المؤلفون: | Carlos Adam Conte-Junior, Luiz Torres Neto, Diego Galvan, Maria Lúcia Guerra Monteiro |
| المصدر: | Pharmaceuticals, Vol 14, Iss 1138, p 1138 (2021) Pharmaceuticals |
| بيانات النشر: | MDPI AG, 2021. |
| سنة النشر: | 2021 |
| مصطلحات موضوعية: | Zataria multiflora, Traditional medicine, Coronavirus disease 2019 (COVID-19), biology, In silico, Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), Pharmaceutical Science, COVID-19, hierarchical cluster analysis (HCA), biology.organism_classification, RS1-441, Pharmacy and materia medica, Zingiber zerumbet, plant species, Drug Discovery, Plant species, antiviral activity, Molecular Medicine, Medicine, Systematic Review, Melissa officinalis, volatile compound, ADME |
| الوصف: | 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 Melissa officinalis Arcang, Zataria multiflora Boiss, Eugenia brasiliensis Cambess, Zingiber zerumbet Triboun & K.Larsen, Cedrus libani A.Rich, and Vetiveria zizanoides 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. |
| اللغة: | English |
| تدمد: | 1424-8247 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::69010f32f1b3a073258af22f81563365 https://www.mdpi.com/1424-8247/14/11/1138 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....69010f32f1b3a073258af22f81563365 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 14248247 |
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