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

Yıl 2022, , 223 - 228, 31.12.2022

A. Demet Demirag , Sefa Çelik , Ayşen Özel , Sevim Akyüz

https://doi.org/10.55117/bufbd.1138678

Öz

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

Teşekkür

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

Öz

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.

Anahtar Kelimeler

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

Kaynakça

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