Assessment of the health benefits of phytochemicals in Cynometra cauliflora based on an in silico study against Alzheimer’s disease
Aim: Cynometra cauliflora (namnam) belongs to the family Fabaceae and is native to eastern Peninsular Malaysia. It grows well with an annual rainfall of 1,500–2,000 mm. Even though a considerable amount of research has been carried out with C. caulifora, there is a dearth of information about biomol...
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| Format: | Article |
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Open Exploration Publishing Inc.
2024-01-01
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| Series: | Exploration of Foods and Foodomics |
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| Online Access: | https://www.explorationpub.com/Journals/eff/Article/101023 |
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| author | Jagath Illangasinghe Heethaka. Krishantha Sameera de Zoysa Neelamani Yapa Thushara Chathuranga Bamunuarachchige Viduranga Yashasvi Waisundara |
| author_facet | Jagath Illangasinghe Heethaka. Krishantha Sameera de Zoysa Neelamani Yapa Thushara Chathuranga Bamunuarachchige Viduranga Yashasvi Waisundara |
| author_sort | Jagath Illangasinghe |
| collection | DOAJ |
| description | Aim: Cynometra cauliflora (namnam) belongs to the family Fabaceae and is native to eastern Peninsular Malaysia. It grows well with an annual rainfall of 1,500–2,000 mm. Even though a considerable amount of research has been carried out with C. caulifora, there is a dearth of information about biomolecules that may pave the way for drug discoveries and food supplements, which is a gap addressed in this study.
Methods: The study presented in this paper has identified several antimicrobial, antioxidant, and anti-inflammatory substances, and an in silico approach was used to understand the behaviors of kaempferol-3-O-rhamnoside (K-3-Rh) and β-sitosterol acetate against Alzheimer’s disease (AD). The molecular dynamics (MD) simulations were performed with the selected protein ligand complex of two natural molecules and the synthetic ligand to analyze the dynamic behaviors and binding free energy throughout the 100 ns simulation time. Further, both natural molecules that were investigated comply with Lipinski’s drug-likeness rules.
Results: The docking scores of both K-3-Rh and sitosterol were found to be compatible with the synthetic AD drug molecules [donepezil analogue (H0L)] used as a reference in the study. Hence, the phytochemicals of Cynometra caulifora showed comparatively similar potency against acetylcholinesterase (AChE).
Conclusions: Overall, the potential binding affinity from molecular docking and static thermodynamics features from MD simulation suggest that K-3-Rh and β-sitosterol acetate could be considered as a potential therapeutic lead to inhibit AChE leading for AD treatment. |
| format | Article |
| id | doaj-art-ca86811af45348a9b8bbcaf901c6bdc6 |
| institution | OA Journals |
| issn | 2837-9020 |
| language | English |
| publishDate | 2024-01-01 |
| publisher | Open Exploration Publishing Inc. |
| record_format | Article |
| series | Exploration of Foods and Foodomics |
| spelling | doaj-art-ca86811af45348a9b8bbcaf901c6bdc62025-08-20T01:54:30ZengOpen Exploration Publishing Inc.Exploration of Foods and Foodomics2837-90202024-01-012112910.37349/eff.2024.00023Assessment of the health benefits of phytochemicals in Cynometra cauliflora based on an in silico study against Alzheimer’s diseaseJagath Illangasinghe0https://orcid.org/0000-0002-2250-642XHeethaka. Krishantha Sameera de Zoysa1https://orcid.org/0000-0001-6425-7356Neelamani Yapa2https://orcid.org/0000-0001-6663-0433Thushara Chathuranga Bamunuarachchige3https://orcid.org/0000-0002-7250-9223Viduranga Yashasvi Waisundara4https://orcid.org/0000-0003-1822-7767Department of Chemistry, University of Colombo, Colombo 00300, Sri LankaDepartment of Bioprocess Technology, Faculty of Technology, Rajarata University of Sri Lanka, Mihintale 50300, Sri LankaDepartment of Biological Sciences, Faculty of Applied Sciences, Rajarata University of Sri Lanka, Mihintale 50300, Sri LankaDepartment of Bioprocess Technology, Faculty of Technology, Rajarata University of Sri Lanka, Mihintale 50300, Sri LankaAcademic Department, Australian College of Business & Technology – Kandy Campus, Kandy 20000, Sri LankaAim: Cynometra cauliflora (namnam) belongs to the family Fabaceae and is native to eastern Peninsular Malaysia. It grows well with an annual rainfall of 1,500–2,000 mm. Even though a considerable amount of research has been carried out with C. caulifora, there is a dearth of information about biomolecules that may pave the way for drug discoveries and food supplements, which is a gap addressed in this study. Methods: The study presented in this paper has identified several antimicrobial, antioxidant, and anti-inflammatory substances, and an in silico approach was used to understand the behaviors of kaempferol-3-O-rhamnoside (K-3-Rh) and β-sitosterol acetate against Alzheimer’s disease (AD). The molecular dynamics (MD) simulations were performed with the selected protein ligand complex of two natural molecules and the synthetic ligand to analyze the dynamic behaviors and binding free energy throughout the 100 ns simulation time. Further, both natural molecules that were investigated comply with Lipinski’s drug-likeness rules. Results: The docking scores of both K-3-Rh and sitosterol were found to be compatible with the synthetic AD drug molecules [donepezil analogue (H0L)] used as a reference in the study. Hence, the phytochemicals of Cynometra caulifora showed comparatively similar potency against acetylcholinesterase (AChE). Conclusions: Overall, the potential binding affinity from molecular docking and static thermodynamics features from MD simulation suggest that K-3-Rh and β-sitosterol acetate could be considered as a potential therapeutic lead to inhibit AChE leading for AD treatment.https://www.explorationpub.com/Journals/eff/Article/101023flavonoidsfabaceaeacetylcholinesterasemicroorganismsdrugbiomoleculesmolecular dockingmolecular dynamics |
| spellingShingle | Jagath Illangasinghe Heethaka. Krishantha Sameera de Zoysa Neelamani Yapa Thushara Chathuranga Bamunuarachchige Viduranga Yashasvi Waisundara Assessment of the health benefits of phytochemicals in Cynometra cauliflora based on an in silico study against Alzheimer’s disease Exploration of Foods and Foodomics flavonoids fabaceae acetylcholinesterase microorganisms drug biomolecules molecular docking molecular dynamics |
| title | Assessment of the health benefits of phytochemicals in Cynometra cauliflora based on an in silico study against Alzheimer’s disease |
| title_full | Assessment of the health benefits of phytochemicals in Cynometra cauliflora based on an in silico study against Alzheimer’s disease |
| title_fullStr | Assessment of the health benefits of phytochemicals in Cynometra cauliflora based on an in silico study against Alzheimer’s disease |
| title_full_unstemmed | Assessment of the health benefits of phytochemicals in Cynometra cauliflora based on an in silico study against Alzheimer’s disease |
| title_short | Assessment of the health benefits of phytochemicals in Cynometra cauliflora based on an in silico study against Alzheimer’s disease |
| title_sort | assessment of the health benefits of phytochemicals in cynometra cauliflora based on an in silico study against alzheimer s disease |
| topic | flavonoids fabaceae acetylcholinesterase microorganisms drug biomolecules molecular docking molecular dynamics |
| url | https://www.explorationpub.com/Journals/eff/Article/101023 |
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