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

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.

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Molecular docking analysis of netropsin and novobiocin with the viral protein targets HABD, MTD and RCD

Bioinformation ◽

10.6026/97320630015233 ◽

2019 ◽

Vol 15 (4) ◽

pp. 233-239

Author(s):

Afaf S. Alwabli ◽

◽

Sana G. Alattas ◽

Alawiah M. Alhebshi ◽

Nidal M. Zabermawi ◽

...

Keyword(s):

Molecular Docking ◽

Viral Protein ◽

Protein Targets ◽

Docking Analysis ◽

Molecular Docking Analysis

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Chemical Compositions of the Bark Essential Oils of Croton Monteverdensis and Croton Niveus from Monteverde, Costa Rica

Natural Product Communications ◽

10.1177/1934578x0600100710 ◽

2006 ◽

Vol 1 (7) ◽

pp. 1934578X0600100 ◽

Cited By ~ 6

Author(s):

William N. Setzer

Keyword(s):

Costa Rica ◽

Chemical Composition ◽

Essential Oil ◽

Essential Oils ◽

Chemical Compositions ◽

Medicinal Uses ◽

Oil Components

The essential oils of the barks of Croton monteverdensis Huft and C. niveus Jacq. (Euphorbiaceae) from Monteverde, Costa Rica, were isolated by hydrodistillation in yields of 0.03% and 0.10%, respectively. The chemical composition of the oils was determined by GC–MS. The most abundant essential oil components of C. monteverdensis were α-pinene (17.1%), β-pinene (10.5%), and linalool (8.3%), while C. niveus bark oil was made up largely of α-pinene (14.4%), 1,8-cineole (11.6%), and borneol (8.5%). The major components account for the fragrances and are consistent with the traditional medicinal uses of these plants.

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Chemical Constituents of the Essential Oil from Aerial Parts and Fruit of Anisosciadium Orientale

Natural Product Communications ◽

10.1177/1934578x1200700127 ◽

2012 ◽

Vol 7 (1) ◽

pp. 1934578X1200700 ◽

Cited By ~ 1

Author(s):

Vahid Rowshan ◽

Ahmad Hatami ◽

Atefeh Bahmanzadegan ◽

Mahnaz Yazdani

Keyword(s):

Essential Oil ◽

Essential Oils ◽

Chemical Constituents ◽

Aerial Parts ◽

Germacrene D ◽

Geranyl Butyrate ◽

Oil Components ◽

Fruit Oil

The essential oils from aerial parts and fruits of Anisosciadium orientale DC. growing wild in Iran were obtained by hydrodistillation and analyzed by GC and GC/MS. Seventy-one compounds were identified in the fruit oil and fifteen in the oil from the aerial parts. The main oil components of the fruits and aerial parts were myristicin (33.5%-33.7%), α-terpinolene (22%-25.8%) and limonene (19.5%-19.7%). Some compounds, such as geranyl butyrate and germacrene-D, were only detected in the fruit oil.

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Novel Drugs Targeting the SARS-CoV-2/COVID-19 Machinery

Current Topics in Medicinal Chemistry ◽

10.2174/1568026620999200517043137 ◽

2020 ◽

Vol 20 (16) ◽

pp. 1423-1433 ◽

Cited By ~ 5

Author(s):

Ariane Sternberg ◽

Dwight L. McKee ◽

Cord Naujokat

Keyword(s):

Host Cell ◽

Protein Processing ◽

Cell Entry ◽

Genome Replication ◽

Rna Dependent Rna Polymerase ◽

Main Protease ◽

Novel Drugs ◽

Pathogenic Viruses ◽

Repurposed Drugs ◽

Host Cell Entry

Like other human pathogenic viruses, coronavirus SARS-CoV-2 employs sophisticated macromolecular machines for viral host cell entry, genome replication and protein processing. Such machinery encompasses SARS-CoV-2 envelope spike (S) glycoprotein required for host cell entry by binding to the ACE2 receptor, viral RNA-dependent RNA polymerase (RdRp) and 3-chymotrypsin-like main protease (3Clpro/Mpro). Under the pressure of the accelerating COVID-19 pandemic caused by the outbreak of SARS-CoV-2 in Wuhan, China in December 2019, novel and repurposed drugs were recently designed and identified for targeting the SARS-CoV-2 reproduction machinery, with the aim to limit the spread of SARS-CoV-2 and morbidity and mortality due to the COVID-19 pandemic.

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Molecular docking analysis of phytocompounds from Acacia farnesiana with protein targets linked to bronchitis

Bioinformation ◽

10.6026/97320630017557 ◽

2021 ◽

Vol 17 (5) ◽

pp. 557-567

Author(s):

Mallikarjun S Beelagi ◽

Keyword(s):

Molecular Docking ◽

Drug Targets ◽

Acute Bronchitis ◽

Analysis Data ◽

Dna Topoisomerase ◽

Protein Targets ◽

Docking Analysis ◽

Acacia Farnesiana ◽

Bronchial Inflammation ◽

Molecular Docking Analysis

Acute bronchitis is a lower respiratory tract lung infection that causes bronchial inflammation. The known protein drug targets are peptidoglycan D, Dtranspeptidase, and DNA topoisomerase 4 subunit A for bronchitis linked infections. These are the membrane associated macromolecules which takes a major role in the formation of cell wall membrane by synthesising the cross-linked peptidoglycan. Therefore, it is of interest to design molecules with improved binding features with these protein targets. Hence, we document the molecular docking analysis data of four phytocompounds from Acacia farnesiana having optimal binding features with these targets linked to bronchitis for further consideration.

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Clinical and In-Silico study of COVID?19 patients using Thymus capitatus extract as adjuvant Therapy

International Journal of Clinical Case Reports and Reviews ◽

10.31579/2690-4861/102 ◽

2021 ◽

Vol 6 (3) ◽

pp. 01-13

Author(s):

Abdul Gbaj

Keyword(s):

Antiviral Agent ◽

Therapeutic Action ◽

Kcal Mole ◽

Spike Glycoprotein ◽

Protein Targets ◽

Docking Analysis ◽

Protease Enzyme ◽

In Silico Study ◽

Thymus Capitatus ◽

Molecular Docking Analysis

Thymus capitatus extract has been considered a promise as antiviral agent against COVID‑19 viruses. We hypothesized that Thymus capitatus components may interact with key protein targets of COVID‑19 (coronavirus 2 (SARS-CoV-2) causing severe acute respiratory syndromes. Molecular docking analysis was carried out using 31 components of Thymus capitatus with SARS-CoV-2 protease enzyme (6LU7) and spike glycoprotein (6VSB). The compounds with the best normalized docking scores to protease enzyme were allo-Aromadendrene (-6.3 kcal/mole), spathulenol (-6.6 kcal/mole) and ledene (-6.8 kcal/mole). The best docking ligands for spike glycoprotein were allo-Aromadendrene (-6.6 kcal/mole), spathulenol (-6.6 kcal/mole) and ledene (-7.3 kcal/mole). All Thymus capitatus components may act synergistically to produce the therapeutic action. Thymus capitatus components may potentiate the effect of prednisolone, azithromycin and other medicines used to treat COVID-19 patients.

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ANTIBACTERIAL ACTIVITY OF AGASTACHE AURANTIACA ESSENTIAL OILS

chemistry of plant raw material ◽

10.14258/jcprm.2018023317 ◽

2017 ◽

pp. 63-70 ◽

Cited By ~ 2

Author(s):

Наталья (Natal'ja) Александровна (Aleksandrovna) Коваленко (Kovalenko) ◽

Галина (Galina) Николаевна (Nikolaevna) Супиченко (Supichenko) ◽

Татьяна (Tat'jana) Игоревна (Igorevna) Ахрамович (Ahramovich) ◽

Анна (Anna) Геннадьевна (Gennad'evna) Шутова (Shutova) ◽

Виктор (Viktor) Николаевич (Nikolaevich) Леонтьев (Leontiev)

Keyword(s):

Escherichia Coli ◽

Staphylococcus Aureus ◽

Antibacterial Activity ◽

Essential Oil ◽

Essential Oils ◽

Antibacterial Properties ◽

Gas Liquid Chromatography ◽

Oil Components ◽

The Republic ◽

Main Components

The essential oil obtained by hydrodistillation method from plants of three varieties Agastache aurantiaca, cultivated on the Republic of Belarus were investigated. Some morphobiometric parameters of plants 'Tango', 'Apricot Sprite' and 'Fragrant Delight' and oil yields were determined. Using the technique of gas-liquid chromatography essential oil components were identified and determined. The main components of the essential oil from 'Tango' and 'Fragrant Delight' plants were menton (~ 53 and ~ 65 v/v % respectively) and pulegon (~ 36 and ~ 25 v/v % respectively). The samples of 'Apricot' Sprite' essential oil were rich in isomentone (~ 46 v/v %) and pulegon (~ 41 v/v %). All tested essential oils contained (+)-menton and (+)-pulegon enantiomeric forms only. The antibacterial activity of dimethylsulfoxide and ethanolic essential oil solutions against Staphylococcus aureus, Salmonella alony, Bacillus subtilis, Clostridium sp., Escherichia coli Hfr H, Pseudomonas aeruginosa was proved. Ethanol solutions of essential oils at the concentrations 0.001–0.1 v/v % had significant bactericidal activity. A correlation between the composition of the essential oil and their antibacterial properties was established.

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Molecular Docking Analysis Of Some Phytochemicals On Two SARS-CoV-2 Targets: Potential Lead Compounds Against Two Target Sites of SARS-CoV-2 Obtained from Plants

10.1101/2020.03.31.017657 ◽

2020 ◽

Cited By ~ 3

Author(s):

Amaka Ubani ◽

Francis Agwom ◽

Oluwatoyin RuthMorenikeji ◽

Shehu Nathan ◽

Pam Luka ◽

...

Keyword(s):

Molecular Docking ◽

Binding Affinity ◽

Potential Candidate ◽

Binding Affinities ◽

Protein Targets ◽

Docking Analysis ◽

Lead Compounds ◽

Target Sites ◽

Antiviral Activities ◽

Molecular Docking Analysis

AbstractCOV spike (S) glycoprotein and Mpro are two key targets that have been identified for vaccines and drug development against the COVID-19 disease. Virtual screening of some compounds of plants origin that have shown antiviral activities were carried out on the two targets, 6lu7 and 6vsb by docking with the PyRx software. The binding affinities were compared with other compounds and drugs already identified as potential ligands for 6lu7 and 6vsb as well as Chloroquine and hydroxychloroquine. The docked compounds with best binding affinities were also filtered for drug likeness using the SwissADME and PROTOX platforms on the basis of Physicochemical properties and toxicity respectively. The docking results revealed that scopodulcic acid and dammarenolic acid had the best binding affinity on the s-glycoprotein and Mpro protein targets respectively. Silybinin also demonstrated a good binding affinity to both protein targets making it a potential candidate for further evaluation as repurposed candidate for SARS COV2 with likelihood of having a multitarget activity.

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Herbicidal potential of lavender (Lavandula angustifolia Mill.) essential oil components on bristly foxtail (Setaria verticillata (L.) P. Beauv.): Comparison with carvacrol, carvone, thymol and eugenol

Archives of Biological Sciences ◽

10.2298/abs200106016k ◽

2020 ◽

Vol 72 (2) ◽

pp. 223-231

Author(s):

Katerina Koiou ◽

Ioannis Vasilakoglou ◽

Kico Dhima

Keyword(s):

Essential Oil ◽

Synergistic Effect ◽

Essential Oils ◽

Weed Control ◽

Root Length ◽

Linalyl Acetate ◽

Lavandula Angustifolia ◽

Natural Herbicides ◽

Setaria Verticillata ◽

Oil Components

Essential oils are a plentiful source of plant compounds for potential use in the development of natural herbicides. With this in mind, the phytotoxicity of ten major essential oil components of lavender (Lavandula angustifolia Mill.) on the weed species bristly foxtail (Setaria verticillata (L.) P. Beauv.) was determined using a perlite-based Petri-dish bioassay. Their phytotoxicity was also compared with that of well-known phytotoxic essential oil components (carvacrol, thymol, carvone and eugenol) of oregano (Origanum vulgare L.) and clove (Syzygium aromaticum (L.) Merr. & L.M. Perry) essential oils. Potential synergistic or antagonistic effects between carvacrol or eugenol with other components of lavender essential oil were investigated. Regarding the most phytotoxic components, terpinen-4-ol at 80 nL/cm3 completely inhibited the germination and root length of bristly foxtail, displaying similar phytotoxicity to carvone and thymol. Like carvacrol, lavandulol and linalyl acetate caused total (100%) germination and root length reduction of bristly foxtail at 160 nL/cm3, while the same effect was achieved by lavandulyl acetate at 320 nL/cm3. A synergistic effect was also observed when carvacrol or eugenol were combined with ocimene, 3-octanone, ?-terpineol or terpinen-4-ol. Focusing on the development of alternative weed control strategies, lavender essential oils containing high concentrations of terpinen-4-ol, lavandulol or linalyl acetate could be useful for the production of natural herbicides. These essential oil components combined with selected oregano or clove essential oil components, increase phytotoxicity and weed control due to the synergistic effect observed when in mixture.

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