Phytochemicals of Hibiscus sabdariffa with Therapeutic Potential against SARS-CoV-2: A Molecular Docking Study

Authors : Emel AKBABA, Deniz KARATAŞ

Pages : 872-888

Doi:10.21597/jist.1187616

View : 110 | Download : 65

Publication Date : 2023-06-01

Article Type : Research Paper

Abstract :In this study, the possible interactions of 17 phytochemicals that were reported as the most abundant biomolecules of Hibiscus sabdariffa, including many organic acids as well as catechin and quercetin derivatives, with 3CLpro and PLpro proteases of SARS-CoV-2 have been investigated via molecular docking. Caffeoylshikimic acid/3CLpro showed the lowest binding energy insert ignore into journalissuearticles values(-7.72 kcal/mol); with seven H-bonds. The second-lowest binding energy was computed in the chlorogenic acid/3CLpro complex insert ignore into journalissuearticles values(-7.18 kcal/mol);, which was found to form 6 H-bonds. Also, low binding energies of cianidanol insert ignore into journalissuearticles values(-7.10 kcal/mol);, cryptochlorogenic acid insert ignore into journalissuearticles values(-6.67 kcal/mol);, and kaempferol insert ignore into journalissuearticles values(-6.82 kcal/mol); were calculated to 3CLpro with several H-bond interactions. Nelfinavir insert ignore into journalissuearticles values(-10.16 kcal/mol); and remdesivir insert ignore into journalissuearticles values(-6.40 kcal/mol);, which have been used against COVID-19, were obtained to have low binding energies to 3CLpro with 3 H-bond formations each. On the other hand, the nicotiflorin/PLpro complex, which had the lowest binding energy insert ignore into journalissuearticles values(-7.40 kcal/mol);, was found to have only 1 H-bond interaction. The second-lowest binding energy was reported in chlorogenic acid/PLpro insert ignore into journalissuearticles values(-7.20 kcal/mol);, which was found to possess four H-bonds. On the other hand, epigallocatechin gallate/PLpro, which was shown to have a -5.95 kcal/mol binding energy, was found to form 8 H-bond interactions. Furthermore, the quercetin pentosylhexoside/PLpro complex was monitored to have low binding energy insert ignore into journalissuearticles values(-6.54 kcal/mol); with 9 H-bonds, which stands as the highest number of H-bonds in all complexes. Therefore, several molecules of Hibiscus sabdariffa were found to have strong binding affinity to the main proteases of SARS-CoV-2. This study suggests many compounds, including caffeoylshikimic acid and nicotiflorin, to inhibit 3CLpro and PLpro activities. As a result, numerous chemicals derived from Hibiscus sabdariffa have the potential to be employed therapeutically against SARS-CoV-2 infection.
Keywords : 3CLpro, Hibiscus sabdariffa, molecular docking, PLpro, SARS CoV 2

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