İsmail ÇELİK, Meryem EROL, Ebru UZUNHİSARCIKLI, Ufuk İNCE

ÇOKLU HESAPLAMALI YAKLAŞIMLA ÜÇ SARS-COV-2 İLAÇ HEDEFLERİ ÜZERİNDE SANAL TARAMA VE MOLEKÜLER DOKİNG ANALİZİ

Amaç: SARS-CoV-2, üst solunum yolu enfeksiyonu ile karakterize pandemik bir virüstür ve hafif semptomlardan ciddi komplikasyonlara kadar gidebilmektedir. Bu durumda, ilaç yeniden kullanım ve bilgisayar destekli çalışmalar, acil çözümler bulmak için çok önemli hale geldi. Bu çalışmada, 8820 ilaç adayının SARS-CoV-2'nin yapısal olmayan üç protein yapısı DrugBank veri tabanından elde edilen ilaç adayları veya ilaç molekülleri ile olan ilaç-hedef etkileşimleri analiz edilmiştir.

Anahtar Kelimeler:

SARS-CoV-2, moleküler doking, sanal tarama, DrugBank

VIRTUAL SCREENING AND MOLECULAR DOCKING ANALYSIS ON THREE SARS-COV-2 DRUG TARGETS BY MULTIPLE COMPUTATIONAL APPROACH

Objective: SARS-CoV-2 is a pandemic virus characterized by upper respiratory tract infection and can range from mild symptoms to severe complications. In this case, drug repurposing and computer-aided studies have become very important to find emergency solutions. In this study, drug-target interactions on three nonstructural protein structures of SARS-CoV-2 of 8820 drug candidates or drug molecules obtained from the DrugBank database were analyzed.

Keywords:

SARS-CoV-2, molecular docking, virtual screening, DrugBank,

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