Determination of inhibitor activity of drugs against the COVID-19

Bratislava Medical Journal

article

M. A. Gedikli¹  B. Tuzun²  K. Sayin²  H. Ataseven³ 

[1] Department of Internal Medicine, Faculty of Medicine, Sivas Cumhuriyet University;Department of Biochemistry, Faculty of Science, Sivas Cumhuriyet University;Department of Gastroenterology, Faculty of Medicine, Sivas Cumhuriyet University

关键词: SARS-CoV-2;    molecular docking;    COVID-19;    ADME/T;    inhibitory activities.;   

DOI  :  10.4149/BLL_2021_081

学科分类：医学（综合）

来源: AEPress, s.r.o.

【 摘 要 】

BACKGROUND: It is the SARS-CoV-2 virus, one of the most significant diseases of today’s world. Due to the high transmission of this disease, studies are ongoing to discover an inhibitor drug that can stop this disease. In this study, inhibitory drugs used for many diseases were tried to stop the SARS-CoV-2 virus. AIM: In the calculations made, inhibitor molecules for the SARS-CoV-2 virus were calculated by molecular docking method. RESULTS AND CONCLUSION: Inhibitory activities of SARS-CoV-2 virus against spike glycoprotein (PDB ID: 6M0J, 6LZG), main protease (PDB ID: 5RGG, 6WTT), and RNA dependent RNA polymerase (RdRp) (PDB ID: 6YYT, 7BV2) proteins were compared. Then, docking calculations were supported by calculations by MM-PSBA of the inhibitor with the highest activity. Afterwards, it was compared with FDA approved drugs for the SARS-CoV-2 virus. It was found that the Carvedilol molecule was the best against RNA dependent RNA polymerase (RdRp) protein of SARS-CoV-2 (Tab. 4, Fig. 9, Ref. 42).

【 授权许可】

CC BY