Essential Oils as Antiviral Agents, Potential of Essential Oils to Treat SARS-CoV-2 Infection: An In-Silico Investigation

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Abstract

Essential oils have shown promise as antiviral agents against several pathogenic viruses. In this work we hypothesized that essential oil components may interact with key protein targets of the 2019 severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). A molecular docking analysis was carried out using 171 essential oil components with SARS-CoV-2 main protease (SARS-CoV-2 M ^pro), SARS-CoV-2 endoribonucleoase (SARS-CoV-2 Nsp15/NendoU), SARS-CoV-2 ADP-ribose-1″-phosphatase (SARS-CoV-2 ADRP), SARS-CoV-2 RNA-dependent RNA polymerase (SARS-CoV-2 RdRp), the binding domain of the SARS-CoV-2 spike protein (SARS-CoV-2 rS), and human angiotensin−converting enzyme (hACE2). The compound with the best normalized docking score to SARS-CoV-2 M ^pro was the sesquiterpene hydrocarbon ( E)-β-farnesene. The best docking ligands for SARS−CoV Nsp15/NendoU were ( E, E)-α-farnesene, ( E)-β-farnesene, and ( E, E)−farnesol. ( E, E)−Farnesol showed the most exothermic docking to SARS-CoV-2 ADRP. Unfortunately, the docking energies of ( E, E)−α-farnesene, ( E)-β-farnesene, and ( E, E)−farnesol with SARS-CoV-2 targets were relatively weak compared to docking energies with other proteins and are, therefore, unlikely to interact with the virus targets. However, essential oil components may act synergistically, essential oils may potentiate other antiviral agents, or they may provide some relief of COVID-19 symptoms.

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Clinical course and outcomes of critically ill patients with SARS-CoV-2 pneumonia in Wuhan, China: a single-centered, retrospective, observational study

Xiaobo Yang, Yuan Yu, Jiqian Xu … (2020)

Summary Background An ongoing outbreak of pneumonia associated with the severe acute respiratory coronavirus 2 (SARS-CoV-2) started in December, 2019, in Wuhan, China. Information about critically ill patients with SARS-CoV-2 infection is scarce. We aimed to describe the clinical course and outcomes of critically ill patients with SARS-CoV-2 pneumonia. Methods In this single-centered, retrospective, observational study, we enrolled 52 critically ill adult patients with SARS-CoV-2 pneumonia who were admitted to the intensive care unit (ICU) of Wuhan Jin Yin-tan hospital (Wuhan, China) between late December, 2019, and Jan 26, 2020. Demographic data, symptoms, laboratory values, comorbidities, treatments, and clinical outcomes were all collected. Data were compared between survivors and non-survivors. The primary outcome was 28-day mortality, as of Feb 9, 2020. Secondary outcomes included incidence of SARS-CoV-2-related acute respiratory distress syndrome (ARDS) and the proportion of patients requiring mechanical ventilation. Findings Of 710 patients with SARS-CoV-2 pneumonia, 52 critically ill adult patients were included. The mean age of the 52 patients was 59·7 (SD 13·3) years, 35 (67%) were men, 21 (40%) had chronic illness, 51 (98%) had fever. 32 (61·5%) patients had died at 28 days, and the median duration from admission to the intensive care unit (ICU) to death was 7 (IQR 3–11) days for non-survivors. Compared with survivors, non-survivors were older (64·6 years [11·2] vs 51·9 years [12·9]), more likely to develop ARDS (26 [81%] patients vs 9 [45%] patients), and more likely to receive mechanical ventilation (30 [94%] patients vs 7 [35%] patients), either invasively or non-invasively. Most patients had organ function damage, including 35 (67%) with ARDS, 15 (29%) with acute kidney injury, 12 (23%) with cardiac injury, 15 (29%) with liver dysfunction, and one (2%) with pneumothorax. 37 (71%) patients required mechanical ventilation. Hospital-acquired infection occurred in seven (13·5%) patients. Interpretation The mortality of critically ill patients with SARS-CoV-2 pneumonia is considerable. The survival time of the non-survivors is likely to be within 1–2 weeks after ICU admission. Older patients (>65 years) with comorbidities and ARDS are at increased risk of death. The severity of SARS-CoV-2 pneumonia poses great strain on critical care resources in hospitals, especially if they are not adequately staffed or resourced. Funding None.

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Structural basis for the recognition of SARS-CoV-2 by full-length human ACE2

Renhong Yan, Yuanyuan Zhang, Yaning Li … (2020)

How SARS-CoV-2 binds to human cells Scientists are racing to learn the secrets of severe acute respiratory syndrome–coronavirus 2 (SARS-CoV-2), which is the cause of the pandemic disease COVID-19. The first step in viral entry is the binding of the viral trimeric spike protein to the human receptor angiotensin-converting enzyme 2 (ACE2). Yan et al. present the structure of human ACE2 in complex with a membrane protein that it chaperones, B0AT1. In the context of this complex, ACE2 is a dimer. A further structure shows how the receptor binding domain of SARS-CoV-2 interacts with ACE2 and suggests that it is possible that two trimeric spike proteins bind to an ACE2 dimer. The structures provide a basis for the development of therapeutics targeting this crucial interaction. Science, this issue p. 1444

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Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and coronavirus disease-2019 (COVID-19): The epidemic and the challenges

Chih-Cheng Lai, Tzu-Ping Shih, Wen-Chien Ko … (2020)

Highlights • Emergence of 2019 novel coronavirus (2019-nCoV) in China has caused a large global outbreak and major public health issue. • At 9 February 2020, data from the WHO has shown >37 000 confirmed cases in 28 countries (>99% of cases detected in China). • 2019-nCoV is spread by human-to-human transmission via droplets or direct contact. • Infection estimated to have an incubation period of 2–14 days and a basic reproduction number of 2.24–3.58. • Controlling infection to prevent spread of the 2019-nCoV is the primary intervention being used.

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Journal ID (nlm-ta): Int J Mol Sci

Journal ID (iso-abbrev): Int J Mol Sci

Journal ID (publisher-id): ijms

Title: International Journal of Molecular Sciences

Publisher: MDPI

ISSN (Electronic): 1422-0067

Publication date (Electronic): 12 May 2020

Publication date Collection: May 2020

Volume: 21

Issue: 10

Electronic Location Identifier: 3426

Affiliations

[1 ]Laboratório de Biotecnologia de Enzimas e Biotransformações, Universidade Federal do Pará, Belém PA 66075-900, Brazil; joycekellys@ 123456ufpa.br

[2 ]Departamento de Ciências Naturais, Centro de Ciências Sociais e Educação, Universidade do Estado do Pará, Belém PA 66050-540, Brazil; pablo.figueiredo@ 123456uepa.br

[3 ]Department of Biological Sciences, University of Alabama in Huntsville, Huntsville, AL 35899, USA; kgb0011@ 123456uah.edu

[4 ]Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL 35899, USA

[5 ]Aromatic Plant Research Center, 230 N 1200 E, Suite 100, Lehi, UT 84043, USA

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[* ]Correspondence: wsetzer@ 123456chemistry.uah.edu ; Tel.: +1-256-824-6519

Author information

Joyce Kelly R. da Silva https://orcid.org/0000-0002-9351-876X

Pablo Luis Baia Figueiredo https://orcid.org/0000-0003-1365-3513

William N. Setzer https://orcid.org/0000-0002-3639-0528

Article

Publisher ID: ijms-21-03426

DOI: 10.3390/ijms21103426

PMC ID: 7279430

PubMed ID: 32408699

SO-VID: c44fc24e-6e86-4a4b-90e7-a936dc23c4af

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Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license ( http://creativecommons.org/licenses/by/4.0/).

History

Date received : 23 April 2020

Date accepted : 08 May 2020

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Essential Oils as Antiviral Agents, Potential of Essential Oils to Treat SARS-CoV-2 Infection: An In-Silico Investigation

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Most cited references 124

Clinical course and outcomes of critically ill patients with SARS-CoV-2 pneumonia in Wuhan, China: a single-centered, retrospective, observational study

Structural basis for the recognition of SARS-CoV-2 by full-length human ACE2

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and coronavirus disease-2019 (COVID-19): The epidemic and the challenges

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