Molecular Docking Interaction of Medicines Binding to COVID-19 Proteins

Year 2024, , 261 - 268, 04.02.2024

Ammar Ibrahim , Entesar Sullıman Maher A Ibrahım

https://doi.org/10.18596/jotcsa.1281563

Abstract

In late 2019, in Wuhan, China, a new human coronavirus known as severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) first appeared. This virus caused the respiratory ailment known as coronavirus disease 2019 (COVID-19), which spread quickly throughout the world. Researchers from all over the world are working feverishly to comprehend SARS-CoV-2 and explore the pathophysiology of this illness to identify viable therapeutic drug candidates and treatments. This research is part of our ongoing search for an effective antiviral medication to combat this devastating illness, which necessitates work in medicinal chemistry. Every day, a sizable number of people die from the terrible disease COVID-19. This research looked at using docking theoretical calculations for dealing with the docking between medicines with proteins. Nine compounds of medicines named Aminoglutethimide, 4-aminosalicylic acid, Felbamate, Hydroflu-methiazide, Methazolamide, Modafinil, Nepafenac, Oxcarbazepine and Trichlormethiazide are used that are commonly active groups like amino group, hydroxyl, and ketone in their conformation structures. Two inhibitions of proteins in the SARS-CoV-2 virus (COVID-19) are applied (6xbg and 6xfn) for docking with nine medicines depending on the software of the Molecular operating environment package (MOE). The docking score was found to be that trichlormethiazide had a more stable value (-6.2955) and (-6.5462) with (6xbg) and (6xfn) proteins respectively.

Keywords

SARS-Cov-2, COVID-19, Docking, Theoretical calculations, MOE

Thanks

The Department of Chemistry, Faculty of Sciences, University of Mosul is acknowledged by the authors for its support and cooperation.

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