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

Joyce Kelly R Da Silva,Kendall G Byler,Pablo Luis Baia Figueiredo,William N Setzer

doi:10.3390/ijms21103426

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 Mpro), 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 Mpro 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.

Highlights

The 2019 severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a newly emerging respiratory illness
There are currently no approved vaccines available for the prevention of SARS-CoV-2 infection and only just recently, remdesivir has received “emergency use authorization” for treatment of COVID-19 in the United States; there is an urgent demand for potential chemotherapeutic agents to treat this disease
Several proteins have been identified for severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which may serve as potential targets for chemotherapeutic intervention in coronavirus disease 2019 (COVID-19)

Summary

Introduction

The 2019 severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a newly emerging respiratory illness. SARS-CoV-2 can be efficiently transmitted among humans and has shown a high degree of morbidity and mortality [1,2]. The most significant in terms of human morbidity and mortality is influenza virus type A, which is found in several bird and mammal species [5]. Several different serotypes of influenza type A have caused global flu pandemics [6]: H1N1, which caused the Spanish flu in 1918 (40–50 million deaths worldwide) [7] and the swine flu in 2009 [8]; the Asian flu of 1957–1958 1.5 million deaths worldwide) was caused by influenza A H2N2 [8]; serotype H3N2 caused the Hong Kong flu in 1968 [9]; and H5N1, which caused the bird flu in 2004 [10]. Influenza virus type B, is largely confined to human hosts [11]

Methods

Results

Conclusion