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

被引：2

作者：

Preet, Gagan ^{[1
]}

Hasan, Ahlam Haj ^{[1
,2
]}

Ramlagan, Piteesha ^{[3
]}

Fawdar, Shameem ^{[3
]}

Boulle, Fabien ^{[3
]}

Jaspars, Marcel ^{[1
]}

机构：

[1] Univ Aberdeen, Marine Biodiscovery Ctr, Dept Chem, Aberdeen AB24 3UE, Scotland

[2] Jordan Univ Sci & Technol, Fac Pharm, Dept Med Chem & Pharmacognosy, Irbid 22110, Jordan

[3] Axonova Ltd, Grand Port 51405, Mauritius

来源：

MOLECULES | 2023年 / 28卷 / 20期

关键词：

flavones; flavonoids; SAR; neurodegeneration; computational; in silico; AMYLOID-INDUCED NEUROTOXICITY; NEURONAL SIGNAL-TRANSDUCTION; CENTRAL-NERVOUS-SYSTEM; ALZHEIMERS-DISEASE; OXIDATIVE STRESS; O-METHYLATION; NADPH OXIDASE; BETA; QUERCETIN; ACETYLCHOLINESTERASE;

D O I：

10.3390/molecules28207188

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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.

引用

页数：21

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