دورية أكاديمية
Molecular docking, pharmacophore modelling, MD simulation and in silico ADMET study reveals bitter cola constituents as potential inhibitors of SARS-CoV-2 main protease and RNA dependent-RNA polymerase.
| العنوان: | Molecular docking, pharmacophore modelling, MD simulation and in silico ADMET study reveals bitter cola constituents as potential inhibitors of SARS-CoV-2 main protease and RNA dependent-RNA polymerase. |
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| المؤلفون: | Oluyori AP; Good Health and Well-Being Research Group, Landmark University SDG 3, Omu Aran, Nigeria.; Department of Physical Sciences, Landmark University, Omu Aran, Nigeria., Olanipekun BE; Department of Chemistry and Industrial Chemistry, Kwara State University, Malete, Nigeria., Adeyemi OS; Good Health and Well-Being Research Group, Landmark University SDG 3, Omu Aran, Nigeria.; Department of Biochemistry, Landmark University, Omu Aran, Nigeria., Egharevba GO; Good Health and Well-Being Research Group, Landmark University SDG 3, Omu Aran, Nigeria.; Department of Physical Sciences, Landmark University, Omu Aran, Nigeria., Adegboyega AE; Department of Biochemistry, University of Jos, Jos, Nigeria., Oladeji OS; Good Health and Well-Being Research Group, Landmark University SDG 3, Omu Aran, Nigeria.; Department of Physical Sciences, Landmark University, Omu Aran, Nigeria. |
| المصدر: | Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Mar; Vol. 41 (4), pp. 1510-1525. Date of Electronic Publication: 2022 Jan 07. |
| 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: | Biflavonoids* , COVID-19* , Garcinia kola*/physiology, Humans ; DNA-Directed RNA Polymerases ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Pharmacophore ; Phytochemicals/pharmacology ; Protease Inhibitors ; RNA ; RNA-Dependent RNA Polymerase ; SARS-CoV-2 |
| مستخلص: | A mini survey was employed in the search of herbs and spices which people believe could prevent them from contracting COVID-19. Phytochemicals which have been earlier implicated for the bioactivity of the afore-mentioned herbs and spices were identified through literature search. The phytochemicals were then subjected to pharmacore modelling, molecular docking and molecular dynamics simulation in order to identify phytochemicals that could serve as inhibitors of 3-Chymotryprin-like protease and RNA dependent-RNA polymerase of SARS-CoV-2. The drug-likeness and toxicity profile of the phytochemicals were afterwards predicted via ADMET studies. The mini survey showed ginger, garlic, bitter cola, as the lead-herbs which could find application in anti- COVID-19 therapy. Literature search revealed 27 phytochemicals were implicated for bioactivity of these herbs. Of these 27 phytoconstituents that were docked with 3-chymotrypsin-like protease and RNA dependent-RNA polymerase, the constituents of bitter cola had lower docking scores than other phytochemicals. MD simulation results showed that Garcinia biflavonoid I displayed less comformational changes and the better binding free energy. Also, the garcinia biflavonoids had relatively safe ADMET predictions. Hence, Garcinia biflavonoids and some other constituents of bitter cola could be further modified so as to obtain safe pharmaceutical intervention for the COVID-19 challenge.Communicated by Ramaswamy H. Sarma. |
| فهرسة مساهمة: | Keywords: ADMET prediction; COVID-19; Garcinia biflavonoids; Pharmacophore modelling; bitter cola; molecular docking; simulation |
| المشرفين على المادة: | EC 3.4.22.- (3C-like proteinase, SARS-CoV-2) 0 (Biflavonoids) EC 2.7.7.6 (DNA-Directed RNA Polymerases) 0 (Phytochemicals) 0 (Protease Inhibitors) 63231-63-0 (RNA) EC 2.7.7.48 (RNA-Dependent RNA Polymerase) |
| تواريخ الأحداث: | Date Created: 20220108 Date Completed: 20230122 Latest Revision: 20230329 |
| رمز التحديث: | 20231215 |
| DOI: | 10.1080/07391102.2021.2024883 |
| PMID: | 34996336 |
| قاعدة البيانات: | MEDLINE |
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Full Text Finder | تدمد: | 1538-0254 |
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| DOI: | 10.1080/07391102.2021.2024883 |