Molecular Docking Studies of Halogenated Bicyclo[4.2.0] Inositols with SARS-CoV-2 Proteins

Year 2021, , 99 - 112, 31.12.2021

Ebrar Nur Şahin , Abdullah Karanfil , Ertan Şahin , Latif Kelebekli

https://doi.org/10.54370/ordubtd.1015314

Abstract

Cyclic sulfate is the precursor compound that can adapt well to the binding sites of the docked proteins of SARS-CoV-2. Cyclic sulfate showed very strong molecular interactions for the 6lu7, 6zb5, and 6vww proteins of SARS-CoV-2, with binding energies of -7.33, -7.29, and -7.29 kcal mol-1, respectively. Besides, acetate showed very strong molecular interactions with -7.45 kcal mol-1 for the 6lu7 protein of SARS-CoV-2. Therefore, according to our results, cyclic sulfate and acetate should be investigated as promising drug candidates for the treatment of COVID-19.

Keywords

molecular docking, RdRp, Mpro, SGp, inositol

Supporting Institution

Ordu Üniversitesi. Atatürk Üniversitesi

Project Number

(ODU/BAP, Grant No: AR-1659) , (BAP, Project No. 2013/77)

Thanks

The authors are indebted to Ordu University Scientific Research Projects Coordination Unit (ODU/BAP, Grant No: AR-1659) and Ataturk University Scientific Research Projects Coordination Unit (BAP, Project No. 2013/77) for financial support of this work.

Halojenli Bisiklo[4.2.0] İnositollerin SARS-CoV-2 Proteinleri ile Moleküler Doking Çalışmaları

Abstract

Siklik sülfat, SARS-CoV-2'nin kenetlenmiş proteinlerinin bağlanma bölgelerine iyi uyum sağlayabilen öncü bileşiktir. Siklik Sülfat, SARS-CoV-2'nin 6lu7, 6zb5 ve 6vww proteinleri için sırasıyla -7.33, -7.29 ve -7.29 kcal mol-1 'lük bağlanma enerjileriyle çok güçlü moleküler etkileşimler gösterdi. Ayrıca asetat, SARS-CoV-2'nin 6lu7 proteini için -7.45 kcal mol-1 ile çok güçlü moleküler etkileşimler gösterdi. Bu nedenle sonuçlarımıza göre siklik sülfat ve asetat, COVID-19 tedavisi için umut verici bir ilaç adayı olarak araştırılmalıdır.

Keywords

moleküler doking, RdRp, Mpro, SGp, inositol

Project Number

(ODU/BAP, Grant No: AR-1659) , (BAP, Project No. 2013/77)

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