Uncovering potential neuroprotective flavonoids for Alzheimer's disease using cutting-edge molecular simulation and in vitro SHSY-5Y analysis

Context: Alzheimer's disease (AD) is a debilitating neurodegenerative condition primarily afflicting the elderly, causing a progressive decline in cognitive function. It is marked by the presence of beta-amyloid protein plaques that trigger inflammation and neuronal death. Unfortunately, effective treatments for Alzheimer's remain elusive. One promising approach involves targeting the mitochondrial cascade to shield neurons from inflammation-induced cell death, and flavonoids have been identified for their potential neuroprotective properties. Aims: To investigate the most potential bioactive compound that has neuroprotective effects, especially for Alzheimer's, through molecular simulation and in vitro studies. Methods: The study employed molecular simulations to identify apigenin as a potential neuroprotective compound. Quercetin and donepezil were selected as control compounds. The MTT assay was conducted to evaluate the neuroprotective activity of apigenin, quercetin, and donepezil on the SHSY5Y cell line induced by beta-amyloid protein. Results: The MTT assay demonstrated the neuroprotective activity of apigenin and reference compounds quercetin and donepezil against beta-amyloid-induced damage in the SHSY5Y cell line. Conclusions: These findings suggest that apigenin could hold promise as a neuroprotective treatment for AD. However, further research is essential to elucidate its mechanism of action and evaluate its efficacy in more complex organisms. This study underscores the crucial role of bioinformatics tools and experimental validation in the quest for potential neuroprotective compounds for the treatment of AD.