Molecular Docking Analysis of Some Bioactive Molecules of Cistus incanus Against SARS CoV-2

Sakine Kübra Çelik; Elvan Üstün

doi:10.31466/kfbd.939421

TR EN

Cistus incanus’un Bazı Biyoaktif Moleküllerinin SARS CoV-2 ye Karşı Moleküler Doking Analizi

Abstract

Koronavirüs hastalığı, halen yaşanmakta olan pandemik süreçle bütün dünyayı etkilemektedir. Hastalık ile mücadele tüm dünyada, aşılama çalışmaları ile devam etmektedir. Koruyuculuk süresi ve aşıya ulaşmadaki zorluklar düşünüldüğünde, hastalık ile mücadelede başarılı olunabilmesi için, virüsün öldürülmesi ya da replikayonunun engellenmesini sağlayan ilaçlara ihtiyaç vardır. İlaç çalışmalarında fitokimyasalların virüs üzerine etkisinin incelenmesinin ardından, daha etkili moleküllerin sentezlenebilmesi için izole moleküllerin modifiye edilmesi yöntemi uygulanır. İzole edilen her bir molekülün anti-viral aktivitesinin in-vitro yöntemlerle analizi mümkün değildir ve bu sorunun üstesinden gelmek için in-silico yöntemler yardımcı olabilir. Cistus incanus daha önce pek çok virüsün denemeleri yapılarak anti-viral aktivitesi teyit edilmiş bir bitkidir. Bu çalışmada içerik analizi sonrasında Cistus incanus’da tespit edilen myricetin 3-O-hexoside, myricitrin, quercitrin ve kaempferol 3-O-rutinocide moleküllerinin papain-like protease and main protease ile etkileşimi moleküler doking yöntemleri ile analiz edilmiştir. Analizlerin sonucunda incelenen moleküller ile papain-like protease ve main protease arasında güçlü H-bağları tespit edilmiştir.

Keywords

COVID-19, Papain-Like Proteaz, Cistus incanus, Moleküler Doking

Molecular Docking Analysis of Some Bioactive Molecules of Cistus incanus Against SARS CoV-2

Abstract

Coronavirus disease affects all the world with the pandemic way that we are still living. The fight against the disease continues with vaccination all over the world. Considering the protection time and the difficulties in attaining the vaccine, in order to be successful in fighting against the disease, we need drugs that enable to kill or hinder replication of the viruses. In drug studies, after analyzing the effect of phytochemicals on the viruses, isolated phytochemical is modified in order to synthesize a more effective molecule. It is not possible to analyze the anti-viral activity of each isolated molecule by in-vitro methods, and in-silico methods can help to overcome this problem. Cistus incanus is a plant whose anti-viral activity has been confirmed by previous trials on many viruses. In this study, the interaction of myricetin 3-O-hexoside, myricitrin, quercitrin and kaempferol 3-O-rutinocide which were detected in the Cistus incanus, were analyzed by molecular docking methods with papain-like protease and main protease crystal. Strong H-bonds were detected between the investigated molecules and papain-like protease and main protease.

Keywords

COVID-19, Papain-Like Protease, Cistus incanus, Molecular Docking

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Details

Primary Language

English

Subjects

-

Journal Section

Research Article

Authors

Sakine Kübra Çelik This is me
0000-0002-1554-185X
Türkiye

Elvan Üstün ^*
0000-0002-0587-7261
Türkiye

Publication Date

December 15, 2021

Submission Date

May 19, 2021

Acceptance Date

November 12, 2021

Published in Issue

Year 2021 Volume: 11 Number: 2

DOI

https://doi.org/10.31466/kfbd.939421

IZ

https://izlik.org/JA24PA94MB

APA

Çelik, S. K., & Üstün, E. (2021). Molecular Docking Analysis of Some Bioactive Molecules of Cistus incanus Against SARS CoV-2. Karadeniz Fen Bilimleri Dergisi, 11(2), 522-532. https://doi.org/10.31466/kfbd.939421

AMA

1.Çelik SK, Üstün E. Molecular Docking Analysis of Some Bioactive Molecules of Cistus incanus Against SARS CoV-2. KFBD. 2021;11(2):522-532. doi:10.31466/kfbd.939421

Chicago

Çelik, Sakine Kübra, and Elvan Üstün. 2021. “Molecular Docking Analysis of Some Bioactive Molecules of Cistus Incanus Against SARS CoV-2”. Karadeniz Fen Bilimleri Dergisi 11 (2): 522-32. https://doi.org/10.31466/kfbd.939421.

EndNote

Çelik SK, Üstün E (December 1, 2021) Molecular Docking Analysis of Some Bioactive Molecules of Cistus incanus Against SARS CoV-2. Karadeniz Fen Bilimleri Dergisi 11 2 522–532.

IEEE

[1]S. K. Çelik and E. Üstün, “Molecular Docking Analysis of Some Bioactive Molecules of Cistus incanus Against SARS CoV-2”, KFBD, vol. 11, no. 2, pp. 522–532, Dec. 2021, doi: 10.31466/kfbd.939421.

ISNAD

Çelik, Sakine Kübra - Üstün, Elvan. “Molecular Docking Analysis of Some Bioactive Molecules of Cistus Incanus Against SARS CoV-2”. Karadeniz Fen Bilimleri Dergisi 11/2 (December 1, 2021): 522-532. https://doi.org/10.31466/kfbd.939421.

JAMA

1.Çelik SK, Üstün E. Molecular Docking Analysis of Some Bioactive Molecules of Cistus incanus Against SARS CoV-2. KFBD. 2021;11:522–532.

MLA

Çelik, Sakine Kübra, and Elvan Üstün. “Molecular Docking Analysis of Some Bioactive Molecules of Cistus Incanus Against SARS CoV-2”. Karadeniz Fen Bilimleri Dergisi, vol. 11, no. 2, Dec. 2021, pp. 522-3, doi:10.31466/kfbd.939421.

Vancouver

1.Sakine Kübra Çelik, Elvan Üstün. Molecular Docking Analysis of Some Bioactive Molecules of Cistus incanus Against SARS CoV-2. KFBD. 2021 Dec. 1;11(2):522-3. doi:10.31466/kfbd.939421

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