Document Type : Original Research Article

Authors

• Dhiaa Ali Abdulkader ¹
• Mazen Mohammed Jwaid ²
• Yasir F. Muhsin ²
• Fatimah Waleed Tarkan ³
• Dhuha Abdulazeez Shihab ³
• Hany Akeel Al-hussaniy ⁴

¹ Department of Pharmacy, Al-Esraa University College, Baghdad, Iraq

² Department of Pharmaceutical Chemistry, College of Pharmacy, University of Baghdad, Baghdad, Iraq

³ Department of Pharmaceutics, College of Pharmacy, University of Baghdad, Baghdad, Iraq

⁴ Dr Hany Akeel Institute, Iraqi Medical Research Center, Baghdad, Iraq

Abstract

Coronavirus, which is one of the viruses that caused severe effects, started in 2019; many deaths all over the world have been recorded. It is a virus that causes cough, shortness of breath, hyperthermia, and acute respiratory syndrome, followed by shortness of breath and death. Despite the creation of several vaccines that enable us to control the Coronavirus, we still do not have an effective medicine to treat it; our aim is to find out using molecular docking a drug with good activity against COVID-19. In this study, we used the GOLD program, which is one of the simulation programs, and we examined several compounds for their extent of association with the enzymes of the protease, baby-like protease, etc. The result is that roxithromycin may be highly effective for treating the coronavirus and contains high binding rates, and the compound TT, where the binding rate reached 97%. In this study, we have estimated the binding affinity for Papain-like protease and RNA-dependent RNA polymerases of SARS-CoV-2 as the control molecule, and our result was that roxithromycin had the highest binding affinity. Our study concluded that after conducting molecular docking against 3 enzymes, Mpro, PLpro, and RdRp, Roxithromycin showed promising docking results. Combating the novel coronavirus with roxithromycin alone or with other medication could be possible. 

Graphical Abstract

Keywords

• Papain
• Roxithromycin
• RNA polymerases
• GOLD program

Main Subjects

• Pharmaceutical chemistry

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