دورية أكاديمية
Flavonoid content of the Libyan Onosma Cyrenaicum : isolation, identification, electronic chemical reactivity, drug likeness, docking, and MD study.
| العنوان: | Flavonoid content of the Libyan Onosma Cyrenaicum : isolation, identification, electronic chemical reactivity, drug likeness, docking, and MD study. |
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| المؤلفون: | Elkwafi G; Department of Chemistry, Faculty of Science, University of Benghazi, Benghazi, Libya., Mohamed N; Department of Medicinal Chemistry, Faculty of Pharmacy, University of Benghazi, Benghazi, Libya., Elabbar F; Department of Chemistry, Faculty of Science, University of Benghazi, Benghazi, Libya., Alnajjar R; Department of Chemistry, Faculty of Science, University of Benghazi, Benghazi, Libya.; Department of Chemistry, University of Cape Town, Rondebosch, South Africa. |
| المصدر: | Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2022 Oct; Vol. 40 (16), pp. 7351-7366. Date of Electronic Publication: 2021 Mar 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: | Boraginaceae* , Flavonoids*/chemistry, Antioxidants ; Electronics ; Libya |
| مستخلص: | In this work, an attempt to identify the flavonoid content of the Libyan Onosma Cyrenaicum led to the isolation of three flavonoids 7,8-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one(GE-001), 5,7-dihydroxy-2-(3-hydroxy-4-methoxy phenyl)-4H-chromen-4-one (GE-002) and 5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one (GE-003), the isolated compounds were characterized using 1 H and 13 C-NMR techniques. A further DFT study at ωB97-XD with 6-311++G** basis set in water was conducted to calculate the isolated compounds' global and local reactivity descriptors and Fukui indices along with their antioxidant activity. The drug-likeness and bioactivity properties of the isolated compounds were estimated and discussed. Finally, GE-001, GE-002, and GE-003 were docked into HCV NS5B polymerase active siteand this was followed by molecular dynamic simulation to certify the obtained docking result and to obtain the MM-GBSA free binding energyy of the isolated compounds. |
| فهرسة مساهمة: | Keywords: DFT; Docking; Hepatitis C; MD; MM-GBSA; Natural products; Onosma Cyrenaicum |
| المشرفين على المادة: | 0 (Antioxidants) 0 (Flavonoids) |
| تواريخ الأحداث: | Date Created: 20210309 Date Completed: 20220913 Latest Revision: 20221013 |
| رمز التحديث: | 20221213 |
| DOI: | 10.1080/07391102.2021.1897046 |
| PMID: | 33685329 |
| قاعدة البيانات: | MEDLINE |
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Full Text Finder | تدمد: | 1538-0254 |
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| DOI: | 10.1080/07391102.2021.1897046 |