Computational evaluation of major components from plant essential oils as potent inhibitors of SARS-CoV-2 spike protein

Kulkarni, Seema A.; Nagarajan, Santhosh Kumar; Ramesh, Veena; Velusamy, Palaniyandi; Selvam, S. Periyar; Madhavan, Thirumurthy

doi:10.1016/j.molstruc.2020.128823

Cited by 177 publications

(156 citation statements)

References 59 publications

Supporting

Mentioning

149

Contrasting

Unclassified

Order By: Relevance

“…In silico study findings revealed that among the evaluated EOs, anethole, cinnamaldehyde, carvacrol, geraniol, cinnamyl acetate, L-4-terpineol, thymol, and pulegone showed better potential to inhibit S1 subunit of S proteins. Cinnamaldehyde was found to have more favourable binding properties as compared with other compounds (Kulkarni et al 2020 ). Another molecular docking study conducted by Elfiky evaluated the activity of cinnamaldehyde and thymoquinone against COVID-19 and SARS CoV RNA-dependent RNA polymerases (RdRps).…”

Section: Resultsmentioning

confidence: 99%

COVID-19 and therapy with essential oils having antiviral, anti-inflammatory, and immunomodulatory properties

et al. 2020

View full text Add to dashboard Cite

Coronavirus disease of 2019 (COVID-19) has emerged as a global health threat. Unfortunately, there are very limited approved drugs available with established efficacy against the SARs-CoV-2 virus and its inflammatory complications. Vaccine development is actively being researched, but it may take over a year to become available to general public. Certain medications, for example, dexamethasone, antimalarials (chloroquine/hydroxychloroquine), antiviral (remdesivir), and IL-6 receptor blocking monoclonal antibodies (tocilizumab), are used in various combinations as off-label medications to treat COVID-19. Essential oils (EOs) have long been known to have anti-inflammatory, immunomodulatory, bronchodilatory, and antiviral properties and are being proposed to have activity against SARC-CoV-2 virus. Owing to their lipophilic nature, EOs are advocated to penetrate viral membranes easily leading to membrane disruption. Moreover, EOs contain multiple active phytochemicals that can act synergistically on multiple stages of viral replication and also induce positive effects on host respiratory system including bronchodilation and mucus lysis. At present, only computer-aided docking and few in vitro studies are available which show anti-SARC-CoV-2 activities of EOs. In this review, role of EOs in the prevention and treatment of COVID-19 is discussed. A discussion on possible side effects associated with EOs as well as anti-corona virus claims made by EOs manufacturers are also highlighted. Based on the current knowledge a chemo-herbal (EOs) combination of the drugs could be a more feasible and effective approach to combat this viral pandemic.

show abstract

Section: Resultsmentioning

confidence: 99%

COVID-19 and therapy with essential oils having antiviral, anti-inflammatory, and immunomodulatory properties

et al. 2020

View full text Add to dashboard Cite

show abstract

“…However, they lacked hydrogen binding interactions with the protein. Since there are many hydrophobic residues around the ligands in the binding pocket, hydrophobic interactions between them may contribute to the stability of the complex protein-ligand [ 65 , 67 ]. Both the United States Environmental Protection Agency (EPA) in the USA and the Government of Canada have placed on the list of disinfectants with evidence for use against COVID-19 preparations with thymol as the active ingredient.…”

Section: Antiviral Activitymentioning

confidence: 99%

Thymol and Thyme Essential Oil—New Insights into Selected Therapeutic Applications

et al. 2020

View full text Add to dashboard Cite

Thymol (2-isopropyl-5-methylphenol) belongs to the phenolic monoterpenes and mostly occurs in thyme species. It is one of the main compounds of thyme essential oil. Both thymol and thyme essential oil have long been used in traditional medicine as expectorant, anti-inflammatory, antiviral, antibacterial, and antiseptic agents, mainly in the treatment of the upper respiratory system. The current search for new directions of biological or therapeutic activities of natural plant substances with known structures includes thyme essential oil and thymol. Novel studies have demonstrated their antibiofilm, antifungal, antileishmanial, antiviral, and anticancer properties. Also, their new therapeutic formulations, such as nanocapsules containing these constituents, can be beneficial in medicinal practice and create opportunities for their extensive use. Extensive application of thymol and thyme essential oil in the healthcare sector is very promising but requires further research and analysis.

show abstract

“…Molecular docking studies show that 11 may block the attachment of SARC-CoV-2, though detailed in vitro and in vivo studies are required to confirm its efficacy (Asif et al 2020 ). Compound 11 had the lowest electronegativity value among the phytochemicals with a score of − 4.34; binding affinity in kilocalorie per mole was − 5 (Asif et al 2020 ; Kulkarni et al 2020 ).…”

Section: Discussionmentioning

confidence: 99%

Coronaviruses and Nature’s Pharmacy for the Relief of Coronavirus Disease 2019

Chinsembu

2020

Rev. Bras. Farmacogn.

View full text Add to dashboard Cite

Current challenges to the treatment of coronavirus disease 2019 should open new prospects in the search for novel drugs from medicinal plants and other natural products. This paper provides details of natural agents that inhibit human coronavirus entry into cells, general replication, and specific chymotrypsin-like protease (3CL pro)-mediated replication. Medicinal plants, fungi, and marine organisms as remedies for human coronaviruses in China, Lebanon, Malaysia, Singapore, and South Africa are described. Common species include Alnus japonica (Thunb.

show abstract

Computational evaluation of major components from plant essential oils as potent inhibitors of SARS-CoV-2 spike protein

Cited by 177 publications

References 59 publications

COVID-19 and therapy with essential oils having antiviral, anti-inflammatory, and immunomodulatory properties

COVID-19 and therapy with essential oils having antiviral, anti-inflammatory, and immunomodulatory properties

Thymol and Thyme Essential Oil—New Insights into Selected Therapeutic Applications

Coronaviruses and Nature’s Pharmacy for the Relief of Coronavirus Disease 2019

Contact Info

Product

Resources

About