Anti-Neurodegenerating Activity: Structure–Activity Relationship Analysis of Flavonoids
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 a...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-10-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/20/7188 |
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| author | Gagan Preet Ahlam Haj Hasan Piteesha Ramlagan Shameem Fawdar Fabien Boulle Marcel Jaspars |
| author_facet | Gagan Preet Ahlam Haj Hasan Piteesha Ramlagan Shameem Fawdar Fabien Boulle Marcel Jaspars |
| author_sort | Gagan Preet |
| collection | DOAJ |
| description | 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 (<b>5</b>) was the top-performing active structure out of 80 structures. Subsequently, a molecular docking study was carried out for the 3 lead flavonoid compounds (<b>4</b>), (<b>5</b>), and (<b>23</b>) 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. |
| first_indexed | 2024-03-10T21:00:19Z |
| format | Article |
| id | doaj.art-184fdd106f8c4e749b28567aa475016d |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T21:00:19Z |
| publishDate | 2023-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-184fdd106f8c4e749b28567aa475016d2023-11-19T17:34:04ZengMDPI AGMolecules1420-30492023-10-012820718810.3390/molecules28207188Anti-Neurodegenerating Activity: Structure–Activity Relationship Analysis of FlavonoidsGagan Preet0Ahlam Haj Hasan1Piteesha Ramlagan2Shameem Fawdar3Fabien Boulle4Marcel Jaspars5Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, Aberdeen AB24 3UE, UKMarine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, Aberdeen AB24 3UE, UKAxonova Ltd., Grand Port 51405, MauritiusAxonova Ltd., Grand Port 51405, MauritiusAxonova Ltd., Grand Port 51405, MauritiusMarine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, Aberdeen AB24 3UE, UKAn 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 (<b>5</b>) was the top-performing active structure out of 80 structures. Subsequently, a molecular docking study was carried out for the 3 lead flavonoid compounds (<b>4</b>), (<b>5</b>), and (<b>23</b>) 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.https://www.mdpi.com/1420-3049/28/20/7188flavonesflavonoidsSARneurodegenerationcomputationalin silico |
| spellingShingle | Gagan Preet Ahlam Haj Hasan Piteesha Ramlagan Shameem Fawdar Fabien Boulle Marcel Jaspars Anti-Neurodegenerating Activity: Structure–Activity Relationship Analysis of Flavonoids Molecules flavones flavonoids SAR neurodegeneration computational in silico |
| title | Anti-Neurodegenerating Activity: Structure–Activity Relationship Analysis of Flavonoids |
| title_full | Anti-Neurodegenerating Activity: Structure–Activity Relationship Analysis of Flavonoids |
| title_fullStr | Anti-Neurodegenerating Activity: Structure–Activity Relationship Analysis of Flavonoids |
| title_full_unstemmed | Anti-Neurodegenerating Activity: Structure–Activity Relationship Analysis of Flavonoids |
| title_short | Anti-Neurodegenerating Activity: Structure–Activity Relationship Analysis of Flavonoids |
| title_sort | anti neurodegenerating activity structure activity relationship analysis of flavonoids |
| topic | flavones flavonoids SAR neurodegeneration computational in silico |
| url | https://www.mdpi.com/1420-3049/28/20/7188 |
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