Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
Review
. 2021;20(5):1013-1032.
doi: 10.1007/s11101-021-09754-4. Epub 2021 Apr 13.

Brazilian essential oils as source for the discovery of new anti-COVID-19 drug: a review guided by in silico study

Tatiane Roquete Amparo #  1 , Janaína Brandão Seibert #  1 , Benila Maria Silveira  1 , Fernanda Senna Ferreira Costa  1   2 , Tamires Cunha Almeida  1   3 , Saulo Fehelberg Pinto Braga  1   4 , Glenda Nicioli da Silva  1   3 , Orlando David Henrique Dos Santos  1 , Gustavo Henrique Bianco de Souza  1
Affiliations
Review

Brazilian essential oils as source for the discovery of new anti-COVID-19 drug: a review guided by in silico study

Tatiane Roquete Amparo et al. Phytochem Rev. 2021.

Abstract

The emergence of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) in China and its spread worldwide has become one of the biggest health problem due to the lack of knowledge about an effective chemotherapy. Based on the current reality of the SARS-CoV-2 pandemic, this study aimed to make a review literature about potential anti-coronavirus natural compounds guided by an in silico study. In the first step, essential oils from native species found in the Brazilian herbal medicine market and Brazilian species that have already shown antiviral potential were used as source for the literature search and compounds selection. Among these compounds, 184 showed high antiviral potential against rhinovirus or picornavirus by quantitative structure-activity relationship analysis. (E)-α-atlantone; 14-hydroxy-α-muurolene; allo-aromadendrene epoxide; amorpha-4,9-dien-2-ol; aristochene; azulenol; germacrene A; guaia-6,9-diene; hedycaryol; humulene epoxide II; α-amorphene; α-cadinene; α-calacorene and α-muurolene showed by a molecular docking study the best result for four target proteins that are essential for SARS-CoV-2 lifecycle. In addition, other parameters obtained for the selected compounds indicated low toxicity and showed good probability to achieve cell permeability and be used as a drug. These results guided the second literature search which included other species in addition to native Brazilian plants. The majority presence of any of these compounds was reported for essential oils from 45 species. In view of the few studies relating essential oils and antiviral activity, this review is important for future assays against the new coronavirus.

Supplementary information: The online version contains supplementary material available at 10.1007/s11101-021-09754-4.

Keywords: Brazilian species; COVID-19; Coronavirus; Essential oil; SARS-CoV-2; Terpene.

PubMed Disclaimer

Conflict of interest statement

Conflict of interestAll authors declare that they have no conflict of interest.

Figures

Fig. 1
Fig. 1
Workflow scheme. The work is divided into four main parts: (1) Search of natural compounds present in essential oils from Brazilian native species; (2) QSAR analysis and selection of compounds with high antiviral potential; (3) Molecular docking analysis and selection of top 14 compounds with the highest binding energies values for papain-like protease (PLpro), 3-Chymotrypsin-like protease (3CLpro), spike glycoprotein (S protein), and RNA-dependent RNA polymerase (RdRp); (4) Search of species containing at least one of selected compounds as top 5 constituent in their essential oil
Fig. 2
Fig. 2
(1) (E)-α-Atlantone; (2) 14-Hydroxy-α-muurolene; (3) allo-Aromadendrene epoxide; (4) Amorpha-4,9-dien-2-ol; (5) Aristochene; (6) Azulenol; (7) Germacrene A; (8) Guaia-6,9-diene; (9) Hedycaryol; (10) Humulene epoxide II; (11) α-Amorphene; (12) α-Cadinene; (13) α-Calacorene; (14) α-Muurolene
Fig. 3
Fig. 3
3D diagram showing the superimposed binding site of compounds from essential oils and controls with a spike glycoprotein (S protein), b papain-like protease (PLpro), c 3-Chymotrypsin-like protease (3CLpro) and d RNA-dependent RNA polymerase (RdRp). (1) (E)-α-Atlantone; (2) 14-Hydroxy-α-muurolene; (3) allo-Aromadendrene epoxide; (4) Amorpha-4,9-dien-2-ol; (5) Aristochene; (6) Azulenol; (7) Germacrene A; (8) Guaia-6,9-diene; (9) Hedycaryol; (10) Humulene epoxide II; (11) α-Amorphene; (12) α-Cadinene; (13) α-Calacorene; (14) α-Muurolene; (HCQ) hydroxychloroquine; (ARB) arbidol; (FMT) formoterol; (DSF) disulfiram; (PFX) prulifloxacin; (NFN) nelfinavir; (RDS) remdesivir and (FVP) favipiravir. aEnergy binding energy values in kcal/mol (unnormalized)
See this image and copyright information in PMC

References

    1. Afoulous S, Ferhout H, Raoelison EG, Valentin A, Moukarzel B, Couderc F, Bouajila J. Helichrysum gymnocephalum essential oil: chemical composition and cytotoxic, antimalarial and antioxidant activities, attribution of the activity origin by correlations. Molecules. 2011;16(10):8273–8291. doi: 10.3390/molecules16108273. - DOI - PMC - PubMed
    1. Akhbari M, Batooli H, Mozdianfard M. Comparative study of composition and biological activities of SDE prepared essential oils from flowers and fruits of two Hypericum species from central Iran. Nat Prod Res. 2012;26(3):193–202. doi: 10.1080/14786419.2010.534994. - DOI - PubMed
    1. Alarcón L, Peña A, Velasco J, Baptista JG, Rojas L, Aparicio R, Usubillaga A. Chemical composition and antibacterial activity of the essential oil of Ruilopezia bracteosa. Nat Prod Commun. 2015;10(4):655–656. - PubMed
    1. Altaei DT. Topical lavender oil for the treatment of recurrent aphthous ulceration. Am J Dent. 2012;25(1):39–43. - PubMed
    1. Arya R, Das A, Prashar V, Kumar M (2020) Potential inhibitors against papain-like protease of novel coronavirus (SARS-CoV-2) from FDA approved drugs. ChemRxiv. 10.26434/chemrxiv.11860011

LinkOut - more resources