دورية أكاديمية
Antimalarial potential, LC-MS secondary metabolite profiling and computational studies of Zingiber officinale .
| العنوان: | Antimalarial potential, LC-MS secondary metabolite profiling and computational studies of Zingiber officinale . |
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| المؤلفون: | Faloye KO; Department of Chemistry, Faculty of Science, Obafemi Awolowo University, Ile-Ife, Nigeria., Tripathi MK; Pharmaceutical Chemistry Research Laboratory, Department of Pharmaceutical Engineering & Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, India., Adesida SA; Department of Pharmacognosy, Faculty of Pharmacy, Obafemi Awolowo University, Ile-Ife, Nigeria., Oguntimehin SA; Department of Pharmacognosy, Faculty of Pharmacy, University of Ibadan, Ibadan, Nigeria., Oyetunde YM; Department of Pharmacognosy, Faculty of Pharmacy, University of Ibadan, Ibadan, Nigeria., Adewole AH; Department of Chemistry, University of Pretoria, Pretoria, South Africa., Ogunlowo II; Department of Pharmacognosy, Faculty of Pharmacy, Obafemi Awolowo University, Ile-Ife, Nigeria., Idowu EA; Department of Pharmacognosy, Faculty of Pharmacy, Obafemi Awolowo University, Ile-Ife, Nigeria., Olayemi UI; Department of Pharmacognosy, Faculty of Pharmacy, Obafemi Awolowo University, Ile-Ife, Nigeria., Dosumu OD; Department of Botany, Faculty of Science, Obafemi Awolowo University, Ile-Ife, Nigeria. |
| المصدر: | Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 Mar; Vol. 42 (5), pp. 2570-2585. Date of Electronic Publication: 2023 Apr 28. |
| نوع المنشور: | Journal Article |
| اللغة: | English |
| بيانات الدورية: | Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE |
| أسماء مطبوعة: | Publication: June 2012- : Oxon, UK : Taylor & Francis Original Publication: Guilderland, NY : Adenine Press, [c1983- |
| مواضيع طبية MeSH: | Antimalarials*/chemistry , Zingiber officinale* , Folic Acid Antagonists*/pharmacology , Diarylheptanoids*, Humans ; Animals ; Mice ; Molecular Docking Simulation ; Liquid Chromatography-Mass Spectrometry ; Chromatography, Liquid ; Tandem Mass Spectrometry ; Plant Extracts/pharmacology ; Plant Extracts/chemistry ; Plasmodium falciparum |
| مستخلص: | Malaria is among the top-ranked parasitic diseases that pose a threat to the existence of the human race. This study evaluated the antimalarial effect of the rhizome of Zingiber officinale in infected mice, performed secondary metabolite profiling and detailed computational antimalarial evaluation through molecular docking, molecular dynamics (MD) simulation and density functional theory methods. The antimalarial potential of Z. officinale was performed using the in vivo chemosuppressive model; secondary metabolite profiling was carried out using liquid chromatography-mass spectrometry (LC-MS). Molecular docking was performed with Autodock Vina while the MD simulation was performed with Schrodinger desmond suite for 100 ns and DFT calculations with B3LYP (6-31G) basis set. The extract showed 64% parasitaemia suppression, with a dose-dependent increase in activity up to 200 mg/kg. The chemical profiling of the extract tentatively identified eight phytochemicals. The molecular docking studies with plasmepsin II and Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) identified gingerenone A as the hit molecule, and MMGBSA values corroborate the binding energies obtained. The electronic parameters of gingerenone A revealed its significant antimalarial potential. The antimalarial activity elicited by the extract of Z. officinale and the bioactive chemical constituent supports its usage in ethnomedicine.Communicated by Ramaswamy H. Sarma. |
| فهرسة مساهمة: | Keywords: Density functional theory; Liquid chromatography–mass spectrometry; Zingiber officinale; malaria; molecular docking; molecular dynamics simulation |
| المشرفين على المادة: | 0 (Antimalarials) 0 (gingerenone A) 0 (Folic Acid Antagonists) 0 (Plant Extracts) 0 (Diarylheptanoids) |
| تواريخ الأحداث: | Date Created: 20230428 Date Completed: 20240311 Latest Revision: 20240311 |
| رمز التحديث: | 20240311 |
| DOI: | 10.1080/07391102.2023.2205949 |
| PMID: | 37116195 |
| قاعدة البيانات: | MEDLINE |
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Full Text Finder | تدمد: | 1538-0254 |
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| DOI: | 10.1080/07391102.2023.2205949 |