Marine Biodiscovery Centre, Department of Chemistry, University of Aberdeen, Aberdeen AB24 3UE, UK.
Department of Medicinal Chemistry and Pharmacognosy, Faculty of Pharmacy, Jordan University of Science and Technology, Irbid 22110, Jordan.
Molecules. 2023 Oct 20;28(20):7188. doi: 10.3390/molecules28207188.
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 () was the top-performing active structure out of 80 structures. Subsequently, a molecular docking study was carried out for the 3 lead flavonoid compounds (), (), and () 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.
进行了 80 种黄酮类化合物的抗神经退行性变活性研究。通过进行三种不同的抗神经退行性变筛选测试，对结构进行了构效关系分析，结果表明，在这些结构中，B 环的 C3'和 C5'位置的羟基取代基以及 A 环的 C7 位置的甲氧基取代基对神经保护、抗氧化和抗炎活性起着至关重要的作用。此外，我们发现结构（）是 80 种结构中表现最好的活性结构。随后，对 3 种先导黄酮类化合物（）、（）和（）以及 21 种类似的假设提出的结构进行了分子对接研究，以估算测试化合物与可能参与疾病发病的蛋白质之间的结合强度。基于配体的药效基团被生成，以指导未来的药物设计研究。
