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In silico studies of carotenoids from Chlorella sp. microalgae against s-shaped amyloid beta fibril

Chlorella sp. is green freshwater microalgae have drawn great attention as a promising sustainable source of lipids and carotenoids. As neuroprotective natural products, carotenoids have shown promising preventive activity, as well as helping in slowing down Alzheimer's disease (AD) progression...

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Main Authors: Zakaria, Norzalina, Hanifah, Nur Juliyana Bella, Azaman, Siti Nor Ani, Faujan, Nur Hana
Format: Article
Published: Malaysian Institute of Chemistry 2023
Online Access:http://psasir.upm.edu.my/id/eprint/110238/
https://ikm.org.my/publications/malaysian-journal-of-chemistry/view-abstract.php?abs=J0047-ab2803c
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spelling my.upm.eprints.1102382024-09-03T07:25:05Z http://psasir.upm.edu.my/id/eprint/110238/ In silico studies of carotenoids from Chlorella sp. microalgae against s-shaped amyloid beta fibril Zakaria, Norzalina Hanifah, Nur Juliyana Bella Azaman, Siti Nor Ani Faujan, Nur Hana Chlorella sp. is green freshwater microalgae have drawn great attention as a promising sustainable source of lipids and carotenoids. As neuroprotective natural products, carotenoids have shown promising preventive activity, as well as helping in slowing down Alzheimer's disease (AD) progression. However, the detailed information on the inhibition mechanism of amyloid beta (Aβ) fibril, one of the hallmarks of AD, by carotenoid compounds is poorly discussed in both experimental and computational studies. Thus, in this study, molecular docking simulations were performed to investigate the binding interactions between nine carotenoid compounds derived from Chlorella sp. against full sequence Aβ42 fibril. The results reveal that the binding energies ranged from -5.3 to -6.5 kcal/mol with binding interactions were dominated by hydrophobic interactions via π-alkyl, and only two carotenoid compounds, fucoxanthin and zeaxanthin, formed hydrogen bonds. In comparison, donepezil showed binding energy of -6.7 kcal/mol and interacted with Aβ42 residues through a hydrogen bond and hydrophobic interaction that involves alkyl, π- alkyl, π-sigma and π-π T-shape interactions. Our result showed that donepezil, fucoxanthin and zeaxanthin compounds disrupted the Aβ42 fibril by disaggregation pathway, which primarily interacted with residues within the hydrophobic (Phe19, Phe20, Val24, Ala30, and Ile32) and N-terminal (Tyr10, Val12, His13, and His14) regions. This study provides theoretical insights into the inhibitory mechanism of antioxidant compounds against Aβ fibril, which is beneficial for AD drug design. Malaysian Institute of Chemistry 2023 Article PeerReviewed Zakaria, Norzalina and Hanifah, Nur Juliyana Bella and Azaman, Siti Nor Ani and Faujan, Nur Hana (2023) In silico studies of carotenoids from Chlorella sp. microalgae against s-shaped amyloid beta fibril. Malaysian Journal of Chemistry (MJChem), 25 (5). pp. 1-12. ISSN 1511-2292; ESSN: 2550-1658 https://ikm.org.my/publications/malaysian-journal-of-chemistry/view-abstract.php?abs=J0047-ab2803c 10.55373/mjchem.v25i5.1
institution Universiti Putra Malaysia
building UPM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Putra Malaysia
content_source UPM Institutional Repository
url_provider http://psasir.upm.edu.my/
description Chlorella sp. is green freshwater microalgae have drawn great attention as a promising sustainable source of lipids and carotenoids. As neuroprotective natural products, carotenoids have shown promising preventive activity, as well as helping in slowing down Alzheimer's disease (AD) progression. However, the detailed information on the inhibition mechanism of amyloid beta (Aβ) fibril, one of the hallmarks of AD, by carotenoid compounds is poorly discussed in both experimental and computational studies. Thus, in this study, molecular docking simulations were performed to investigate the binding interactions between nine carotenoid compounds derived from Chlorella sp. against full sequence Aβ42 fibril. The results reveal that the binding energies ranged from -5.3 to -6.5 kcal/mol with binding interactions were dominated by hydrophobic interactions via π-alkyl, and only two carotenoid compounds, fucoxanthin and zeaxanthin, formed hydrogen bonds. In comparison, donepezil showed binding energy of -6.7 kcal/mol and interacted with Aβ42 residues through a hydrogen bond and hydrophobic interaction that involves alkyl, π- alkyl, π-sigma and π-π T-shape interactions. Our result showed that donepezil, fucoxanthin and zeaxanthin compounds disrupted the Aβ42 fibril by disaggregation pathway, which primarily interacted with residues within the hydrophobic (Phe19, Phe20, Val24, Ala30, and Ile32) and N-terminal (Tyr10, Val12, His13, and His14) regions. This study provides theoretical insights into the inhibitory mechanism of antioxidant compounds against Aβ fibril, which is beneficial for AD drug design.
format Article
author Zakaria, Norzalina
Hanifah, Nur Juliyana Bella
Azaman, Siti Nor Ani
Faujan, Nur Hana
spellingShingle Zakaria, Norzalina
Hanifah, Nur Juliyana Bella
Azaman, Siti Nor Ani
Faujan, Nur Hana
In silico studies of carotenoids from Chlorella sp. microalgae against s-shaped amyloid beta fibril
author_facet Zakaria, Norzalina
Hanifah, Nur Juliyana Bella
Azaman, Siti Nor Ani
Faujan, Nur Hana
author_sort Zakaria, Norzalina
title In silico studies of carotenoids from Chlorella sp. microalgae against s-shaped amyloid beta fibril
title_short In silico studies of carotenoids from Chlorella sp. microalgae against s-shaped amyloid beta fibril
title_full In silico studies of carotenoids from Chlorella sp. microalgae against s-shaped amyloid beta fibril
title_fullStr In silico studies of carotenoids from Chlorella sp. microalgae against s-shaped amyloid beta fibril
title_full_unstemmed In silico studies of carotenoids from Chlorella sp. microalgae against s-shaped amyloid beta fibril
title_sort in silico studies of carotenoids from chlorella sp. microalgae against s-shaped amyloid beta fibril
publisher Malaysian Institute of Chemistry
publishDate 2023
url http://psasir.upm.edu.my/id/eprint/110238/
https://ikm.org.my/publications/malaysian-journal-of-chemistry/view-abstract.php?abs=J0047-ab2803c
_version_ 1811686061526482944
score 13.211869

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