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Research Article Open access CC BY 4.0

Molecular Docking Study of Some Nitro Diazo Dye Derivatives as Antiviral Candidates of COVID-19

Mohammed Hadi Al–Douh, Elham Abdalrahem Bin Selim, Hassan Hadi Abdallah, Hewa Y. Abdullah, Aisha Khalid Al–Bakri, Dahab Salim Al–Nohey, Samia Mabrook Bin Mahram, Khulood Mahfoudh Yusr, Faten Abdulaziz Bin Hawiel

Asian Journal of Applied Chemistry Research · pp. 8–15 · Published 2 Apr 2021

10.9734/ajacr/2021/v8i230187

Abstract

In this study, the computerized molecular docking method was used to investigate the interactions of five nitro diazo dye derivatives 1-5 with COVID-19, CLpro, RAF and PLpro as very important viral proteins to target the coronavirus SARS-CoV-2. Among the used diazo dyes, compound 5 showed the highest binding free energies and the lowest inhibition constants Ki with all studied proteins, and it exhibits a large effect to inhibit the activities of the RAF and COVID-19. Therefore, compound 5 may be useful as an antiviral candidate that worth more trials for COVID-19 disease. The binding sites of compound 5 with the tested viral proteins were evaluated.

Molecular docking SARS-CoV-2 COVID-19 protein nitro functional group diazo dyes vanillin

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