The secondary metabolites of Centella asiatica is used as a brain stimulant in traditional medicine due to its efficacy and versatility. Alzheimer disease (AD) is a chronic neurodegenerative disease in which the brain cells degenerate, die and eventually leads to significant loss in mental functions related to memory, language, orientation and judgment. Reduced synthesis of acetylcholine is found to be one of the causes of Alzheimer's disease, the condition in which there is an increase in level of acetylcholinesterase (AChE) leading to cognitive impairments due to the damage of cholinergic neurons. In addition to this, a number of other changes also promote deterioration of neuronal functions such as intracellular formation of neurofibrillary tangles, loss of neuronal synapses and pyramidal neurons and extracellular deposits of β-amyloid senile plaques. Synthetic drugs have attracted the research community to design safe and effective drugs for AD. In the present study, an attempt to identify natural neuroprotective compound was made on a set of 4 ligands from the plant Centella asiatica collected from ChemSpider Database. Among the 4 ligands in combination with 3 receptors, the madecassoside was found to have highest binding affinity i.e. -10.4, -10.3 and -12.0 with all the target proteins viz. AChE (4PDE), Tau protein (4F2L) and APP protein (3SUZ), respectively. The interaction of amino acid residues near their binding sites was also found.
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