Rutin, luteolin, and myricetin as potential inhibitors of SARS-CoV-2 Main Protease (Mpro): A virtual screening study

Abstract

The COVID-19 pandemic appeared in China on November 17, 2019. As of 22 December 2021, after the first case was seen, 276,879,062 cases were observed and 5,374,615 total deaths were reported (Johns Hopkins University, 2021). After the recognition of COVID-19 as pandemic, a mobilization for vaccine development started all over the world. While the vaccine development studies continue, there are some drugs recommended for the treatment but not with the most effective results. Since drug design, development and testing procedures are time consuming, virtual screening studies with the help of existing drug databases take the initiative and save time at this point. Moreover, drug repurposing strategies promise to identify new potential agents for such diseases in a time-critical manner. Here, we report structure-based virtual screening method to reveal the docking profiles of three flavonoids, rutin, luteolin, and myricetin on one of the COVID-19 main protease (6W63) of SARS-CoV-2.

Keywords

• Docking
• rutin
• luteolin
• myricetin
• SARS-CoV-2
• COVID-19

SARS-CoV-2 Ana Proteazın (Mpro) potansiyel inhibitörleri olarak rutin, luteolin ve mirisetin: Sanal bir tarama çalışması

Öz

COVID-19 pandemisi 17 Kasım 2019'da Çin'de ortaya çıktı. 22 Aralık 2021 itibariyle ilk vaka görüldükten sonra 276.879.062 vaka gözlemlendi ve toplam 5.374.615 ölüm bildirildi (Johns Hopkins Üniversitesi, 2021). COVID-19'un pandemi olarak tanınmasının ardından tüm dünyada aşı geliştirme seferberliği başladı. Aşı geliştirme çalışmaları devam ederken, tedavi için önerilen ancak en etkili sonuçları olmayan bazı ilaçlar var. İlaç tasarımı, geliştirme ve test prosedürleri zaman alıcı olduğundan, mevcut ilaç veri tabanları yardımıyla sanal tarama çalışmaları inisiyatif almakta ve bu noktada zamandan tasarruf sağlamaktadır. Ayrıca, ilaç yeniden kullanım stratejileri, bu tür hastalıklar için yeni potansiyel ajanları zaman açısından kritik bir şekilde tanımlamayı vaat ediyor. Burada, SARS-CoV-2'nin COVID-19 ana proteazlarından (6W63) biri üzerindeki üç flavonoid, rutin, luteolin ve mirisetin'in kenetlenme profillerini ortaya çıkarmak için yapı tabanlı sanal tarama yöntemini rapor ediyoruz.

Anahtar Kelimeler

• Kenetlenme
• rutin
• luteolin
• myricetin
• 6w63
• SARS-CoV-2
• COVID-19

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