Anti-Neurodegenerating Activity: Structure–Activity Relationship Analysis of Flavonoids

Gagan Preet; Ahlam Wajeeh Haj Hasan; Marcel Jaspars; Piteesha Ramlagan; Shameen Fawdar; Fabien Boulle

doi:10.3390/molecules28207188

Anti-Neurodegenerating Activity: Structure–Activity Relationship Analysis of Flavonoids

Gagan Preet, Ahlam Wajeeh Haj Hasan, Marcel Jaspars^* (Corresponding Author), Piteesha Ramlagan, Shameen Fawdar, Fabien Boulle

^*Corresponding author for this work

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Abstract

An anti-neurodegeneration activity study was carried out for 80 flavonoid compounds. The structure–activity analysis of the structures was carried out by performing three different anti-neurodegeneration screening tests, showing that in these structures, the presence of a hydroxy substituent group at position C3′ as well as C5′ of ring B and a methoxy substituent group at the C7 position of ring A play a vital role in neuroprotective and antioxidant as well as anti-inflammatory activity. Further, we found structure (5) was the top-performing active structure out of 80 structures. Subsequently, a molecular docking study was carried out for the 3 lead flavonoid compounds (4), (5), and (23) and 21 similar hypothetical proposed structures to estimate the binding strength between the tested compounds and proteins potentially involved in disease causation. Ligand-based pharmacophores were generated to guide future drug design studies.

Original language	English
Article number	7188
Number of pages	21
Journal	Molecules
Volume	28
Issue number	20
Early online date	20 Oct 2023
DOIs	https://doi.org/10.3390/molecules28207188
Publication status	Published - Oct 2023

Bibliographical note

Acknowledgments
We thank the late R.H. Thomson for donating the pure compounds used in this study to the compound library of the Marine Biodiscovery Centre.
Funding
This research was funded jointly by the Mauritius Research and Innovation Council and Axonova Ltd. under the Research and Innovation Bridge (RIB) grant scheme through a project titled “ Consortium for Marine Innovative Therapeutics (COMIT)” and The Deanship of Research at Jordan University of Science and Technology (JUST).

Data Availability Statement

The raw data supporting the conclusions of this article will be made available by the authors, without undue reservation.

Keywords

flavones
flavonoids
SAR
neurodegeneration
computational
in silico

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Data From Anti-Neurodegenerating Activity: Structure–Activity Relationship Analysis of Flavonoids
Preet, G. (Creator), Haj Hasan, A. (Creator), Ramlagan, P. (Creator), Fawdar, S. (Creator), Boulle, F. (Creator) & Jaspars, M. (Creator), University of Aberdeen, 2023
DOI: 10.3390/molecules28207188, https://www.mdpi.com/article/10.3390/molecules28207188/s1
Dataset

Cite this

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title = "Anti-Neurodegenerating Activity: Structure–Activity Relationship Analysis of Flavonoids",

abstract = "An anti-neurodegeneration activity study was carried out for 80 flavonoid compounds. The structure–activity analysis of the structures was carried out by performing three different anti-neurodegeneration screening tests, showing that in these structures, the presence of a hydroxy substituent group at position C3′ as well as C5′ of ring B and a methoxy substituent group at the C7 position of ring A play a vital role in neuroprotective and antioxidant as well as anti-inflammatory activity. Further, we found structure (5) was the top-performing active structure out of 80 structures. Subsequently, a molecular docking study was carried out for the 3 lead flavonoid compounds (4), (5), and (23) and 21 similar hypothetical proposed structures to estimate the binding strength between the tested compounds and proteins potentially involved in disease causation. Ligand-based pharmacophores were generated to guide future drug design studies.",

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note = "Acknowledgments We thank the late R.H. Thomson for donating the pure compounds used in this study to the compound library of the Marine Biodiscovery Centre. Funding This research was funded jointly by the Mauritius Research and Innovation Council and Axonova Ltd. under the Research and Innovation Bridge (RIB) grant scheme through a project titled “ Consortium for Marine Innovative Therapeutics (COMIT)” and The Deanship of Research at Jordan University of Science and Technology (JUST).",

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AU - Fawdar, Shameen

AU - Boulle, Fabien

N1 - Acknowledgments We thank the late R.H. Thomson for donating the pure compounds used in this study to the compound library of the Marine Biodiscovery Centre. Funding This research was funded jointly by the Mauritius Research and Innovation Council and Axonova Ltd. under the Research and Innovation Bridge (RIB) grant scheme through a project titled “ Consortium for Marine Innovative Therapeutics (COMIT)” and The Deanship of Research at Jordan University of Science and Technology (JUST).

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AB - An anti-neurodegeneration activity study was carried out for 80 flavonoid compounds. The structure–activity analysis of the structures was carried out by performing three different anti-neurodegeneration screening tests, showing that in these structures, the presence of a hydroxy substituent group at position C3′ as well as C5′ of ring B and a methoxy substituent group at the C7 position of ring A play a vital role in neuroprotective and antioxidant as well as anti-inflammatory activity. Further, we found structure (5) was the top-performing active structure out of 80 structures. Subsequently, a molecular docking study was carried out for the 3 lead flavonoid compounds (4), (5), and (23) and 21 similar hypothetical proposed structures to estimate the binding strength between the tested compounds and proteins potentially involved in disease causation. Ligand-based pharmacophores were generated to guide future drug design studies.

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KW - SAR

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KW - in silico

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JF - Molecules

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ER -

Anti-Neurodegenerating Activity: Structure–Activity Relationship Analysis of Flavonoids

Abstract

Bibliographical note

Data Availability Statement

Keywords

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Datasets

Data From Anti-Neurodegenerating Activity: Structure–Activity Relationship Analysis of Flavonoids

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