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

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 highes...

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Bibliographic Details
Published inAsian Journal of Applied Chemistry Research pp. 8 - 15
Main Authors Al–Douh, Mohammed Hadi, Selim, Elham Abdalrahem Bin, Abdallah, Hassan Hadi, Abdullah, Hewa Y., Al–Bakri, Aisha Khalid, Al–Nohey, Dahab Salim, Mahram, Samia Mabrook Bin, Yusr, Khulood Mahfoudh, Hawiel, Faten Abdulaziz Bin
Format Journal Article
LanguageEnglish
Published 02.04.2021
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Summary: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.
ISSN:2582-0273
2582-0273
DOI:10.9734/ajacr/2021/v8i230187