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

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

doi:10.3390/molecules28207188

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

Molecules. 2023 Oct 20;28(20):7188. doi: 10.3390/molecules28207188.

Authors

Gagan Preet¹, Ahlam Haj Hasan^{1

2}, Piteesha Ramlagan³, Shameem Fawdar³, Fabien Boulle³, Marcel Jaspars¹

Affiliations

¹ Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, Aberdeen AB24 3UE, UK.
² Department of Medicinal Chemistry and Pharmacognosy, Faculty of Pharmacy, Jordan University of Science and Technology, Irbid 22110, Jordan.
³ Axonova Ltd., Grand Port 51405, Mauritius.

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.

Keywords: SAR; computational; flavones; flavonoids; in silico; neurodegeneration.

MeSH terms

Antioxidants*
Flavonoids* / chemistry
Flavonoids* / pharmacology
Molecular Docking Simulation
Structure-Activity Relationship

Substances

Flavonoids
Antioxidants

Grants and 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).