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

Al–Douh, Mohammed Hadi and Selim, Elham Abdalrahem Bin and Abdallah, Hassan Hadi and Abdullah, Hewa Y. and Al–Bakri, Aisha Khalid and Al–Nohey, Dahab Salim and Mahram, Samia Mabrook Bin and Yusr, Khulood Mahfoudh and Hawiel, Faten Abdulaziz Bin (2021) Molecular Docking Study of Some Nitro Diazo Dye Derivatives as Antiviral Candidates of COVID-19. Asian Journal of Applied Chemistry Research, 8 (2). pp. 8-15. ISSN 2582-0273

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Official URL: https://doi.org/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.

Item Type:	Article
Subjects:	Apsci Archives > Chemical Science
Depositing User:	Unnamed user with email support@apsciarchives.com
Date Deposited:	14 Feb 2023 08:12
Last Modified:	17 Feb 2024 04:06
URI:	http://eprints.go2submission.com/id/eprint/204

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