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

Year 2022, Volume: 5 Issue: 2, 223 - 228, 31.12.2022

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

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

Abstract

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.

Keywords

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

Thanks

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

Abstract

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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