دورية أكاديمية
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In vitro and in silico inhibitory validation of Tapinanthus cordifolius leaf extract on alpha-glucosidase in the management of type 2 diabetes.

التفاصيل البيبلوغرافية
العنوان: In vitro and in silico inhibitory validation of Tapinanthus cordifolius leaf extract on alpha-glucosidase in the management of type 2 diabetes.
المؤلفون: Chike-Ekwughe A; Department of Biochemistry, College of Science and Technology, Covenant University, Ota, Ogun State, Nigeria., Adegboyega AE; Department of Biochemistry, Faculty of Basic Medical Science, College of Health Sciences, University of Jos, Jos, Nigeria.; Bioinformatics Unit, Jaris Computational Biology Centre, Jos, Nigeria., Johnson TO; Department of Biochemistry, Faculty of Basic Medical Science, College of Health Sciences, University of Jos, Jos, Nigeria.; Bioinformatics Unit, Jaris Computational Biology Centre, Jos, Nigeria., Adebayo AH; Department of Biochemistry, College of Science and Technology, Covenant University, Ota, Ogun State, Nigeria., Ogunlana OO; Department of Biochemistry, College of Science and Technology, Covenant University, Ota, Ogun State, Nigeria.
المصدر: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 Mar; Vol. 42 (5), pp. 2512-2524. Date of Electronic Publication: 2023 Jun 09.
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: Diabetes Mellitus, Type 2*/drug therapy , Loranthaceae*/chemistry , Glycoside Hydrolase Inhibitors*/chemistry , Glycoside Hydrolase Inhibitors*/pharmacology, alpha-Glucosidases ; alpha-Tocopherol ; Mannosides ; Molecular Docking Simulation ; Plant Extracts/pharmacology
مستخلص: The anti-diabetic properties of medicinal plants are becoming more widely recognized. To identify potential anti-diabetic agents for diabetes drug discovery, the current study used in vitro and in silico approaches to assess the alpha glucosidase inhibitory activities of Tapinanthus cordifolius (TC) leaf extracts and its bioactive components respectively. In vitro alpha glucosidase inhibitory assay was carried out on TC extract and fractions at various concentrations (50-1600 µg/mL), and the compounds with alpha glucosidase inhibitory potentials were identified using molecular docking, pharmacophore modelling, and molecular dynamics simulation. The crude extract exhibited the highest activity with an IC 50 value of 248 μg/mL. Out of the 42 phytocompounds of the extract, α-Tocopherol-β-d-mannoside gave the lowest binding energy of -6.20 Kcal/mol followed by, 5-Ergosterol (-5.46 kcal/mol), Acetosyringone (-4.76 kcal/mol), and Benzaldehyde, 4-(Ethylthio)-2,5-Dimethoxy-(-4.67 kcal/mol). The selected compounds interacted with critical active site amino acid residues of alpha-glucosidase, just like the reference ligand. Molecular dynamics simulation revealed the formation of a stable complex between α-glucosidase and α-Tocopherol-β-d-mannoside, with ASP 564 sustaining two hydrogen bond connections for 99.9 and 75.0% of the simulation duration, respectively. Therefore, the selected TC compounds, especially α-Tocopherol-β-d-mannoside might be explored for future research and development as diabetic medicines.Communicated by Ramaswamy H. Sarma.
فهرسة مساهمة: Keywords: Diabetes; alpha-glucosidase; molecular docking; molecular dynamic simulation; tapinanthus; α-tocopherol-β-d- mannoside
المشرفين على المادة: EC 3.2.1.20 (alpha-Glucosidases)
H4N855PNZ1 (alpha-Tocopherol)
0 (Mannosides)
0 (Plant Extracts)
0 (Glycoside Hydrolase Inhibitors)
تواريخ الأحداث: Date Created: 20230609 Date Completed: 20240311 Latest Revision: 20240328
رمز التحديث: 20240329
DOI: 10.1080/07391102.2023.2212791
PMID: 37293926
قاعدة البيانات: MEDLINE
الوصف
تدمد:1538-0254
DOI:10.1080/07391102.2023.2212791