In Silico Screening and DFT Analysis of Nelumbo nucifera Phytochemicals as Potential BACE-1 Inhibitors for Alzheimer’s disease

Alzheimer's disease (AD) stands as one of the primary neurological disorders affecting humans. This condition is marked by deterioration of central nervous system function. The enzyme β-secretase (BACE-1) plays a crucial part in AD pathogenesis by initiating the destruction of the amyloid precursor protein (APP). Consequently, BACE-1 has become a significant focus for therapeutic interventions in AD. Nelumbo nucifera phytochemical structures have been virtually scrutinized for the expansion of potent and selective therapeutic compounds. In silico analysis of 24 different phytochemical structures from Nelumbo nucifera have been carried out against the BACE-1 to explore the anti-Alzheimer potential. Anonaine, asimilobine, dehydroanonaine, liriodenine, and roemerin were found to be prominently binding with BACE-1 and found to be more stable in DFT analysis, which indicated physicochemical exploration of the Nelumbo nucifera may result in potent and selective anti-Alzheimer agents.