Evaluation of natural xanthones for the development of new drugs to treat Alzheimer's disease by computational chemistry

The enzyme acetylcholinesterase (AChE) is crucial in the management of Alzheimer's disease. Acetylcholine is hydrolyzed by AChE, which prevents the conduction of nerve impulses. Potential sources of compounds that block the AChE enzyme include natural herbs. In this investigation, we assessed the ability of 100 natural xanthones to inhibit AChE in comparison to commercially available controls (donepezil and tacrine) for the treatment of Alzheimer's disease by using the docking and ADME approaches. According to research findings, the interaction energies of xanthones 21, 24, 55,67, 68, 118, and 120 with proteins were favorable. These compounds were compatible with Lipinski's rule and exhibited advantageous pharmacological characteristics, particularly in compound 120. Hence, 120 may be a potential candidate for the development of new drugs for the treatment of Alzheimer's disease.