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Dergiler / Caucasian Journal of Science / 2021 / Cilt: 8 - Sayı: 2

Naphthoquinones from Onosma: Molecular Mechanisms of Action in the Treatment and Prevention of COVID-19

Namık KILINÇ
Sayfa
173–184
Yayın Tarihi
2021-12-31
DOI
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Docking simulations and molecular mechanics suggest that shikonin derivatives might be effective anti-SARS-CoV-2 compounds.

📌 3 Maddede Bu Makale

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Amaç & Hipotez:Absrtact COVID-19, which is caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), first detected in December 2019 in Wuhan, China.
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Temel Bulgular & Veri:There is currently no effective treatment or immunization for the virus, and it is spreading rapidly with a high mortality rate.
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Sonuç & Katkı:Docking simulations and molecular mechanics suggest that shikonin derivatives might be effective anti-SARS-CoV-2 compounds.
🔬Tür:Araştırma Makalesi
📍Kapsam:2019 Verileri
⚙️Değişkenler:COVID-19 · Molecular Docking · Naphthoquinones

Abstract

Absrtact COVID-19, which is caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), first detected in December 2019 in Wuhan, China. There is currently no effective treatment or immunization for the virus, and it is spreading rapidly with a high mortality rate. As a crucial CoV enzyme involved in initiating both viral replication and transcription, the COVID-19 main protease (Mpro) is an appealing target for researchers. Novel therapeutics are urgently required to treat the early stages of COVID-19 caused by SARS-CoV-2. Therefore, to find potential COVID-19 Mpro inhibitors, naphthoquinones from the Onosma genus were screened to find out their possible effects on the Mpro enzyme. In this study, we employed a range of computational approaches, including molecular docking and MM-GBSA, to uncover potential inhibitors of SARS-CoV-2 Mpro from existing natural product databases. According to our findings, the molecules deoxyshikonin, 3-hydroxy-isovalerylshikonin, propionylshikonin, and acetylshikonin have high binding affinities for the Mpro enzyme. In addition, it was observed that the other shikonin compounds have anti-Mpro enzyme activity. Docking simulations and molecular mechanics suggest that shikonin derivatives might be effective anti-SARS-CoV-2 compounds.

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Bu Makaleye Atıf Yap

KILINÇ, N. (2021). Naphthoquinones from Onosma: Molecular Mechanisms of Action in the Treatment and Prevention of COVID-19. Caucasian Journal of Science, Cilt: 8 - Sayı: 2, 173–184. https://ajindex.com/articles/746150

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Kaynakça (9)

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