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

Research Article

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)

Year 2023, Volume: 12 Issue: 1, 1 - 14, 10.06.2023

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

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

Abstract

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.

Keywords

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

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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

Year 2023, Volume: 12 Issue: 1, 1 - 14, 10.06.2023

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

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

Abstract

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.

Keywords

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

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Primary Language	English
Subjects	Software Engineering (Other)
Journal Section	Research Articles
Authors	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
Early Pub Date	April 1, 2023
Publication Date	June 10, 2023
Submission Date	October 5, 2022
Published in Issue	Year 2023 Volume: 12 Issue: 1

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IEEE	Ş. Özhan Kocakaya, A. Ertaş, İ. Yener, E. Arıca, and 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)”, DUFED, vol. 12, no. 1, pp. 1–14, 2023, doi: 10.55007/dufed.1184096.

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