Molecular Docking Study of Some Nitro Diazo Dye Derivatives as Antiviral Candidates of COVID-19
Mohammed Hadi Al–Douh
*
Chemistry Department, Faculty of Science, Hadhramout University, Mukalla, Hadhramout, Yemen.
Elham Abdalrahem Bin Selim
Chemistry Department, Faculty of Science, Hadhramout University, Mukalla, Hadhramout, Yemen.
Hassan Hadi Abdallah
Department of Chemistry, College of Education, Salahaddin University–Erbil, 44001, Erbil, Iraq.
Hewa Y. Abdullah
Physics Education Department, Faculty of Education, Tishk International University, 44001, Erbil, Iraq.
Aisha Khalid Al–Bakri
Chemistry Department, Faculty of Science, Hadhramout University, Mukalla, Hadhramout, Yemen.
Dahab Salim Al–Nohey
Chemistry Department, Faculty of Science, Hadhramout University, Mukalla, Hadhramout, Yemen.
Samia Mabrook Bin Mahram
Chemistry Department, Faculty of Science, Hadhramout University, Mukalla, Hadhramout, Yemen.
Khulood Mahfoudh Yusr
Chemistry Department, Faculty of Science, Hadhramout University, Mukalla, Hadhramout, Yemen.
Faten Abdulaziz Bin Hawiel
Chemistry Department, Faculty of Science, Hadhramout University, Mukalla, Hadhramout, Yemen.
*Author to whom correspondence should be addressed.
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.
Keywords: Molecular docking, SARS-CoV-2, COVID-19 protein, nitro functional group, diazo dyes, vanillin