Discovery of Novel Butyrylcholinesterase Inhibitors as Potential Candidates for the Treatment of Alzheimer’s Disease Caused Due to the Presence of Aluminium in Drinking Water

Alzheimer’s disease (AD) is a neurodegenerative disorder that is associated with abnormal cognition. The main signs of AD include memory loss that worsens with time and a reduction in cognitive function. When misfolded proteins accumulate in the aged brain, they cause inflammation, oxidative damage, synaptic dysfunction, and energy loss. These molecular lesions are what make AD detectable. Hereditary and environmental factors contribute to the development of AD. A neurotoxic substance called Aluminium (Al) induces oxidative stress, which is connected to the development of AD prominently in women. A new pharmacological entity that is efficient is constantly needed to treat cognitive impairment like AD. Natural products like medicinal herbs are mined to find new medication possibilities. To treat cognitive dysfunction, Centella asiatica (CA), a perennial herbaceous plant is frequently utilized in traditional medicine. Using chemoinformatics, we were able to discover the bioactive components of this plant. To determine the potential molecular roles of the phytoconstituents of CA in AD, we conducted several bioinformatics investigations. Before predicting their possible protein targets, we first discovered the bioactive phytoconstituents from CA that may be involved in the etiology of AD. The current study shows that Furfural has a higher affinity for protein binding based on the RMSD, RMSF, and H-bond trajectories.