Docking Studies of Natural Product Derived Carvacrol Type Aromatic Monoterpenes Against COVID-19 and Comparison with Used Synthetic Drugs: Potential of Carvacryl Acetate Against SARS-CoV-2 (COVID-19)

Şafak Özhan Kocakaya; Abdulselam Ertaş; İsmail Yener; Enes Arıca; Demet Dincel

doi:10.55007/dufed.1184096

Araştırma Makalesi

Docking Studies of Natural Product Derived Carvacrol Type Aromatic Monoterpenes Against COVID-19 and Comparison with Used Synthetic Drugs: Potential of Carvacryl Acetate Against SARS-CoV-2 (COVID-19)

Yıl 2023, , 1 - 14, 10.06.2023

Şafak Özhan Kocakaya , Abdulselam Ertaş , İsmail Yener , Enes Arıca , Demet Dincel

https://doi.org/10.55007/dufed.1184096

Öz

The COVID-19 pandemic that broken out in 2020 is becoming more worrying for the world. Although there is no 100 % success against COVID-19, certain synthetic drugs are currently used despite various side effects. Therefore, studies on the discovery of new treatment alternatives come to the fore. Studies so far show that natural products are still important resources for the discovery of new therapeutic agents. Plant-derived essential oils are complex volatiles composed of various phytochemicals, mostly containing compounds such as sesquiterpenes, monoterpenes, and phenylpropanoids. In this study, especially thymol and carvacrol compounds specific to the Lamiaceae (Labiate) family and aromatic monoterpenes derived from these compounds were modeled against COVID-19. Results were compared with remdesivir, hydroxychloroquine, and favipiravir used as synthetic drugs. Dock and molecular dynamics simulations analyzed these molecules’ potential inhibitor efficiency of the SARS-CoV2 Mpro. Lipinski parameters and Docking results were demonstrated that ligands carvacrol (2), carvacryl acetate (11) and cuminaldehyde (12) are potential inhibitors towards COVID-19. According to the results, it is seen that medicinal aromatic herbs, which contain these volatile components with the fewer side effects than synthetic drugs, have the potential to be used as supplements in the pharmaceutical industry.

Anahtar Kelimeler

Carvacrol, Carvacryl acetate, COVID-19, Favipiravir, Hydroxychloroquine, Thymol

Kaynakça

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Doğal Ürün Türevli Karvakrol Tipi Aromatik Monoterpenlerin COVID-19'a Moleküler Modelleme Çalışmaları ve Kullanılmış Sentetik İlaçlarla Karşılaştırılması: Karvakril Asetatın SARS-CoV-2'ye (COVID-19) Karşı Potansiyeli

Yıl 2023, , 1 - 14, 10.06.2023

Şafak Özhan Kocakaya , Abdulselam Ertaş , İsmail Yener , Enes Arıca , Demet Dincel

https://doi.org/10.55007/dufed.1184096

Öz

2020 yılında baş gösteren COVID-19 pandemisi giderek Dünya için daha endişe verici hal almaktadır. COVİD-19'a karşı %100 başarı alınamasa da şuan çeşitli yan etkilerine rağmen belli sentetik ilaçlar kullanılmaktadır. Bu nedenle, yeni tedavi alternatiflerinin keşfi ile ilgili çalışmalar ön plana çıkmaktadır. Şimdiye kadar yapılan çalışmalar doğal ürünlerin, yeni terapötik ajanların keşfi için hala önemli kaynaklar olduğunu göstermektedir. Bitki türevi uçucu yağlar, çeşitli fitokimyasallardan oluşan karmaşık uçucular olup, daha çok monoterpenler, seskiterpenler ve fenilpropanoidler vb. bileşikleri ihtiva eder. Bu çalışmada özellikle Labiate familyasına özgü timol ve karvakrol bileşikleri ile bu bileşiklerin türevi aromatik monoterpenlerin COVİD-19'a karşı moleküller modellemeleri yapılmıştır. Sonuçlar sentetik ilaç olarak kullanılan remdesivir, hydroxychloroquine ve favipiravir ile karşılaştırılmıştır. Dock ve moleküler dinamik simülasyonları, bu moleküllerin SARS-CoV2 Mpro'nun potansiyel inhibitör etkinliğini analiz edilmiştir. Lipinski parametreleri ve Docking sonuçları, karvakrol (2), karvakril asetat (11) ve kuminaldehit (12) ligandlarının COVID-19'a karşı potansiyel inhibitörler olduğunu göstermiştir. Sonuçlara göre bu uçucu bileşenleri içeren, sentetik ilaçlara göre yan etkileri çok az olan, tıbbi aromatic bitkilerin ilaç sanayide takviye ürün olarak kullanılma potansiyeli olduğu görülmektedir.

Anahtar Kelimeler

Karvakrol, Karvakril asetat, COVID-19, Favipiravir, Hidroksiklorokin, Timol

Kaynakça

TCSB. Republic of Turkey Ministry of Health, general directorate of public health, COVID-19 (SARS-CoV-2 infection) general ınformation, epidemiology and diagnosis, scientific advisory board work: Ankara, Turkey, 2020.
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S. Kocakaya-Ozhan, A Ertas, I Yener, B. Ercan, E. Varhan-Oral, M. Akdeniz, E. Kaplaner, G. Topcu and U. Kolak, ‘‘Selective in-vitro enzymes' inhibitory activities of fingerprints compounds of Salvia species and molecular docking simulations,’’ Iranian Journal of Pharmaceutical Research, vol. 19, pp. 187-198, 2020, doi: 10.22037/ijpr.2020.112498.13801
I. Yener, S. Kocakaya-Ozhan, A. Ertas, B. Ercan, E. Kaplaner E. Varhan-Oral, T. Yilmaz-Ozden, M. A. Yilmaz M. Ozturk and U. Kolak, ‘‘Selective in vitro and in silico enzymes inhibitory activities of phenolic acids and flavonoids of food plants: Relations with oxidative stress,’’ Food Chem., vol. 27, Article ID. 127045. doi: 10.1016/j.foodchem.2020.127045
G. Mousseau, M. A. Clementz, W. N. Bakeman, N. Nagarsheth, M. Cameron, J. Shi, P. Baran, R. Fromentin, N. Chomont and S. T. Valente, ‘‘An analog of the natural steroidal alkaloid cortistatin a potently suppresses tat-dependent HIV transcription,’’ Cell Host Microbe, vol. 12, pp. 97-108, 2012, doi: 10.1016/j.chom.2012.05.016
N. E. Thomford, D. A. Senthebane, A. Rowe, D. Munro, P. Seele, A. Maroyi and K. Dzobo, ‘‘Natural products for drug discovery in the 21st century: Innovations for novel drug discovery,’’ Int. J. Mol. Sci., vol. 19, pp. 1578, 2018, doi: 10.3390/ijms19061578
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L. Ma and L. Yao, ‘‘Antiviral effects of plant-derived essential oils and their components: An updated review,’’ Molecules, vol. 25, Article ID. 2627, 2020, doi: 10.3390/molecules25112627
WHO., ‘‘In vitro screening of traditional medicines for anti-HIV activity: Memorandum from a WHO meeting,’’ Bulletin of the World Health Organization, vol. 67, pp. 613-618, 1989.
F. Bakkali, S. Averbeck and D. Averbeck, ‘‘Biological effects of essential oils: A review,’’ Food Chem. Toxicol., vol. 46, pp. 446-475, 2008, doi: 10.1016/j.fct.2007.09.106
N. Leyva-Lopez, E. P. Gutiérrez-Grijalva and G.Vazquez-Olivo, Essential oils of oregano: Biological activity beyond their antimicrobial properties,’’ Molecules, vol. 22, pp. 989, 2017, doi: 10.3390/molecules22060989
S. Burt, ‘‘Essential oils: Their antibacterial properties and potential applications in foods: A review,’’ Int. J. Food Microbiol., vol. 94, pp. 223-253, 2004, doi: 10.1016/j.ijfoodmicro.2004.03.022
C. Sanchez, R. Aznar and G. Sanchez, ‘‘The effect of carvacrol on enteric viruses,’’ Int. J. Food Microbiol., vol. 192, pp. 72-76, 2015, doi: 10.1016/j.ijfoodmicro.2014.09.028
F. Nazzaro, F. Fratianni, R. Coppola and V. de Feo, ‘‘Essential oils and antifungal activity,’’ Pharmaceuticals, vol. 10, Article ID. 86, 2017, doi: 10.3390/ph10040086
A. Al-Zubairi, M. Al-Mamary and E. Al-Ghasani, ‘‘The antibacterial, antifungal, and antioxidant activities of essential oil from different aromatic plants,’’ Glob. Adv. Res. J.Med. Med. Sci., vol. 6, pp. 224-233, 2017.
M. Valdivieso-Ugarte, C. Gomez-Llorente, J. Plaza-Díaz and A. Gil, ‘‘Antimicrobial, antioxidant, and ımmunomodulatory properties of essential oils: A systematic review,’’ Nutrients, vol. 11, Article ID. 2786, 2019, doi: 10.3390/nu11112786
S. Mediouni, J. A. Jablonski, S. Tsuda, A. Barsamian, C. Kessing, A. Richard, A. Biswas, F. Toledo, V. M. Andrade, Y. Even, M. Stevenson, T. Tellinghuisen, H. Choe, M. Cameron, T. D. Bannister and S. T. Valente, ‘‘Oregano oil and ıts principal component, carvacrol, ınhibit HIV-1 fusion into target cells,’’ J. Virol., vol. 94, Article ID. e00147-20, 2020, doi: 10.1128/JVI.00147-20
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Toplam 46 adet kaynakça vardır.

Ayrıntılar

Birincil Dil	İngilizce
Konular	Yazılım Mühendisliği (Diğer)
Bölüm	Araştırma Makaleleri
Yazarlar	Şafak Özhan Kocakaya 0000-0001-6836-7667 Abdulselam Ertaş 0000-0002-2193-8386 İsmail Yener 0000-0002-0988-9462 Enes Arıca 0000-0002-8663-4826 Demet Dincel 0000-0001-8319-9307
Yayımlanma Tarihi	10 Haziran 2023
Gönderilme Tarihi	5 Ekim 2022
Yayımlandığı Sayı	Yıl 2023

Kaynak Göster

IEEE	Ş. Özhan Kocakaya, A. Ertaş, İ. Yener, E. Arıca, ve D. Dincel, “Docking Studies of Natural Product Derived Carvacrol Type Aromatic Monoterpenes Against COVID-19 and Comparison with Used Synthetic Drugs: Potential of Carvacryl Acetate Against SARS-CoV-2 (COVID-19)”, DÜFED, c. 12, sy. 1, ss. 1–14, 2023, doi: 10.55007/dufed.1184096.

Makale Dosyaları

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