Evaluation of phenolic acids of Corylus avellana L. as potential SARS CoV-2 Main protease inhibitors

Öz

The novel human coronavirus, called SARS-CoV-2, first appeared in late 2019 in Wuhan, causing a respiratory disease termed COVID-19 in China and has been declared a pandemic worldwide. Although many different vaccine development studies against SARS-CoV-2 have reached the final stage, the protection that these vaccines will provide to society is not known for now, and therefore, effective antiviral drugs should be developed. In this study, the effects of the phenolic acids found in Corylus avellana L. on SARS-CoV-2 Main protease (Mpro) was investigated by molecular docking analysis. Also, the pharmacophore properties, biological properties, pharmacokinetics and drug-likeness properties of the compounds examined in the study were evaluated. Molecular docking of Mpro and phenolic acids was done with Autodock Vina. Many of the phenolic acids investigated in the study have interacted with the active site and catalytic residues of the Mpro. Drug similarity of phenolic acids interacting with MPro and each of the interacting compounds were found to be potential target inhibitors against SARS-CoV-2 Mpro and it was determined that its use would have limited or no side effect on the body.

Anahtar Kelimeler

• SARS-CoV-2
• molecular docking
• bioactivity
• pharmacophore features
• Corylus avellana L.

Potansiyel SARS CoV-2 Ana proteaz inhibitörleri olarak Corylus avellana L.'nin fenolik asitlerinin değerlendirilmesi

Öz

SARS-CoV-2 adı verilen yeni insan koronavirüsü, ilk olarak 2019'un sonlarında Wuhan'da ortaya çıktığında Çin'de COVID-19 adlı bir solunum hastalığına neden oldu ve dünya çapında bir pandemi ilan edildi. SARS-CoV-2'ye karşı birçok farklı aşı geliştirme çalışması son aşamaya gelmiş olsa da bu aşıların topluma sağlayacağı koruma şimdilik bilinmemektedir ve bu nedenle etkili antiviral ilaçlar geliştirilmelidir. Bu çalışmada, Corylus avellana L.'de bulunan fenolik asitlerin SARS-CoV-2 ana proteaz (Mpro) üzerindeki etkileri moleküler yerleştirme analizi ile araştırılmıştır. Ayrıca çalışmada incelenen bileşiklerin farmakofor özellikleri, biyolojik özellikleri, farmakokinetikleri ve ilaca benzerlik özellikleri de değerlendirilmiştir. Mpro ve fenolik asitlerin moleküler yerleştirmesi Autodock Vina ile yapıldı. Çalışmada araştırılan fenolik asitlerin çoğu, Mpro'nun aktif bölgesi ve katalitik kalıntıları ile etkileşime girmiştir. MPro ile etkileşime giren fenolik asitlerin ilaç benzerliği ve etkileşen bileşiklerin her birinin SARS-CoV-2 Mpro'ya karşı potansiyel hedef inhibitörler olduğu bulundu ve kullanımının vücut üzerinde sınırlı veya hiçbir yan etkisi olmayacağı belirlendi.

Anahtar Kelimeler

• SARS-CoV-2
• Moleküler yerleştirme
• biyoaktivite
• farmakofor özellikleri
• corylus avellana L.

Kaynakça

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