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

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dc.contributor.authorAkbaba, Emel
dc.contributor.authorKaratas, Deniz
dc.date.accessioned2025-01-21T16:13:59Z
dc.date.available2025-01-21T16:13:59Z
dc.date.issued2023
dc.departmentKırıkkale Üniversitesi
dc.description.abstractIn 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 (-7.72 kcal/mol) with seven H-bonds. The second-lowest binding energy was computed in the chlorogenic acid/3CLpro complex (-7.18 kcal/mol), which was found to form 6 H-bonds. Also, low binding energies of cianidanol (-7.10 kcal/mol), cryptochlorogenic acid (-6.67 kcal/mol), and kaempferol (-6.82 kcal/mol) were calculated to 3CLpro with several H-bond interactions. Nelfinavir (-10.16 kcal/mol) and remdesivir (-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 (-7.40 kcal/mol), was found to have only 1 H-bond interaction. The second-lowest binding energy was reported in chlorogenic acid/PLpro (-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 (-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.
dc.identifier.doi10.21597/jist.1187616
dc.identifier.endpage888
dc.identifier.issn2146-0574
dc.identifier.issn2536-4618
dc.identifier.issue2
dc.identifier.startpage872
dc.identifier.trdizinid1181475
dc.identifier.urihttps://doi.org/10.21597/jist.1187616
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/1181475
dc.identifier.urihttps://hdl.handle.net/20.500.12587/22029
dc.identifier.volume13
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.relation.ispartofIğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_20241229
dc.subjectMikroskopi
dc.subjectViroloji
dc.subjectToksikoloji
dc.subjectBiyokimya ve Moleküler Biyoloji
dc.subjectBitki Bilimleri
dc.subjectFarmakoloji ve Eczacılık
dc.titlePhytochemicals of Hibiscus sabdariffa with Therapeutic Potential against SARS-CoV-2: A Molecular Docking Study
dc.typeArticle

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