Investigation of the Effect of Main Components of Wild Thyme on Covid-19 by Computational Methods

Serpil Kaya; Sultan Erkan; Duran Karakaş

doi:10.17776/csj.1328641

EN

Investigation of the Effect of Main Components of Wild Thyme on Covid-19 by Computational Methods

Abstract

Aromatic plant species of the genus thymus have an important role as they have therapeutic properties such as antirheumatic, antiseptic, antispasmodic, antimicrobial, cardiac, carminative, diuretic and expectorant. It is also known that such plants strengthen the immune system and help cope with infectious diseases such as colds and flu. In this study, the effects of thymol, p-cymene, -terpinene, bornyl acetate, borneol, carvacrol, thymol methyl ether, thymol acetate, which are the main components of wild thyme (thymus serpyllum L.), on Covid-19 were investigated at the molecular level. Optimizations and molecular docking were done in Docking Server with the MMFF94 method. Major components of wild thyme were docked separately against 6LU7 protein representing the first gene form of Covid-19 and 7KDL protein representing the mutated form. Docking poses and binding energies between target proteins and wild thyme components were calculated. The results were compared with favipiravir, an antiviral drug developed against influenza virus and also used in the treatment of Covid-19. It was found that the thymol molecule, one of the main components of wild thyme, has the highest biological activity against both 6LU7 and 7KDL protein chains of Covid-19.

Keywords

References

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Details

Primary Language

English

Subjects

Bioinorganic Chemistry

Journal Section

Research Article

Authors

Serpil Kaya
0000-0003-3360-4735
Türkiye

Sultan Erkan
0000-0001-6744-929X
Türkiye

Duran Karakaş ^*
0000-0002-6770-3726
Türkiye

Publication Date

December 28, 2023

Submission Date

July 17, 2023

Acceptance Date

November 8, 2023

Published in Issue

Year 2023 Volume: 44 Number: 4

DOI

https://doi.org/10.17776/csj.1328641

IZ

https://izlik.org/JA94RR86CX

Cite

RIS / Bibtex

APA

Kaya, S., Erkan, S., & Karakaş, D. (2023). Investigation of the Effect of Main Components of Wild Thyme on Covid-19 by Computational Methods. Cumhuriyet Science Journal, 44(4), 665-670. https://doi.org/10.17776/csj.1328641

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Immunomodulatory and antiviral properties of herbal formulation: Evidence from clinical trials in healthy volunteers, COVID-19 patients and molecular docking studies

Phytomedicine Plus

https://doi.org/10.1016/j.phyplu.2025.100917

Öz

Investigation of the Effect of Main Components of Wild Thyme on Covid-19 by Computational Methods

Abstract

Keywords

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

IZ

Cite

Cited By

The development and study of herbal composition for complex therapy of influenza A

Immunomodulatory and antiviral properties of herbal formulation: Evidence from clinical trials in healthy volunteers, COVID-19 patients and molecular docking studies