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

Abstract

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.

Antiviral Activity of Selected Lamiaceae Essential Oils and Their Monoterpenes Against SARS-Cov-2

“…Previous in silico studies showed that the monoterpenes used in this study and other common essential oil constituents can bind and interfere with the function of viral proteins including main protease, endoribonuclease, ADP ribose phosphatase, RNA-dependent RNA polymerase, and spike protein, and human proteins important for viral life cycle including angiotensin-converting enzyme ( Silva et al, 2020 ; Torres Neto et al, 2021 ). Reported docking values of monoterpenes ( Silva et al, 2020 ) used in this study for binding the aforementioned protein targets are in the agreement with their antiviral activity against SARS-CoV-2 ( Table 2 ) with one exception as their results suggest that limonene should have the best antiviral activity, which, is not the case in our study.…”

“…Some essential oils are very active against human herpesvirus (HSV), influenza A virus (H1N1), avian influenza A virus (H5N1), and human immunodeficiency virus (HIV) ( Das et al, 2021 ; Wani et al, 2021 ). Furthermore, both essential oils and their monoterpene components might also have antiviral activity against SARS-CoV-2 as the molecular docking studies showed that different plant monoterpenes and sesquiterpenes might bind and interfere with the functions of different proteins of SARS-Cov-2 virus including main protease, endoribonuclease, ADP ribose phosphatase, RNA-dependent RNA polymerase and spike protein ( Silva et al, 2020 ; Das et al, 2021 ; Kim, 2021 ), and human cell proteins important for viral internalization and replication including, angiotensin-converting enzyme and cellular proteases, transmembrane serine protease 2, cathepsin B, and cathepsin L ( Silva et al, 2020 ; Panikar et al, 2021 ; Salem and Ezzat, 2021 ; Torres Neto et al, 2021 ).…”

Agathis robusta Bark Essential Oil Effectiveness against COVID-19: Chemical Composition, In Silico and In Vitro Approaches

“…Furthermore, garlic EOs and their isolated constituents, particularly diallyl sulphide and allyl trisulphide, lemon and geranium EOs and their derivative compounds exemplify potential natural antiviral agents, which hinder coronavirus entry into the human body [ 41 ]. Various plants have been proposed as potential sources for anti-SARS-CoV-2 EOs, including Eugenia brasiliensis , Melissa officinalis , Cedrus libani , Zingiber zerumbet , Zataria multiflora and Vetiveria zizanoides [ 42 ].…”

An Optimization of Oregano, Thyme, and Lemongrass Essential Oil Blend to Simultaneous Inactivation of Relevant Foodborne Pathogens by Simplex–Centroid Mixture Design

“…Essential oils (EOs) are rich in a broad biological spectrum of compounds such as sesquiterpenes, monoterpenes, aldehydes, alcohols, esters, ketones, polyphenols, and flavonoids, including other classes, which result in a broad biological activity including antimicrobial, antifungal, insecticide, anti-inflammatory, antioxidant, anticarcinogenic, and antiviral [ 12 , 13 ]. Therefore, these oils have been successfully applied in different industrial sectors such as food, cosmetic, pharmaceutical, and agricultural industries [ 14 ].…”