A. Demet DEMİRAG, Sefa ÇELİK, Ayşen ÖZEL, Sevim AKYÜZ

Kurkuminin SARS-CoV-2 Üzerindeki Antiviral Etkileri Üzerine Moleküler Kenetlenme Analizi

Kurkumin (C21H20O6) molekülünün yapısal tercihleri Spartan06 programı kullanılarak MMFF yöntemi ile analiz edilmiş ve en kararlı geometri belirlenmiştir. Kurkuminin SARS-CoV-2 üzerindeki etkilerini değerlendirmek için, SARS-CoV-2 ana proteaz enziminin (Mpro) apo/holo formları ve spike glikoprotein ile moleküler kenetlenme çalışmaları yapılmıştır. SARS-CoV-2 proteinlerini hedefleyen kurkuminin bağlanma afiniteleri ve bağlanma modları belirlenmiştir. Kurkuminin ana proteaz enziminin (Mpro) apo ve holo formlarına ve spike glikoproteine bağlanma afiniteleri sırasıyla -7.3, -5.7 ve -7.6 kcal/mol olarak bulunmuştur. Sonuçlar, kurkuminin COVID-19 tedavisi için potansiyel bir terapötik ajan olabileceğini göstermiştir.

Anahtar Kelimeler:

COVID-19, Kurkumin, Antienflamatuvar, Konformasyon analizi, Moleküler Kenetlenme

Molecular Docking Analysis on the Antiviral Effects of Curcumin on SARS-CoV-2

The structural preferences of curcumin (C21H20O6) molecule were analyzed by MMFF method using Spartan06 program and the most stable geometry was determined. To evaluate the effects of curcumin on SARS-CoV-2, the molecular docking studies have been done on the spike glycoprotein and the apo/holo forms of the SARS-CoV-2 major protease enzyme (Mpro). The binding affinities and binding modes of curcumin targeted to the SARS-CoV-2 proteins were determined. It was discovered that curcumin had binding affinities of -7.3, -5.7, and -7.6 kcal/mol to the apo and holo forms of the major protease enzyme (Mpro) and spike glycoprotein, respectively. The findings suggested that curcumin could be a useful therapeutic agent for COVID-19 treatment.

Keywords:

COVID-19, Curcumin, Anti-inflammatory, Conformation analysis, Molecular Docking,

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