In-silico analysis of phytochemical profile of Capparis decidua evince substitutive approach against inhibition of acetylcholinesterase in Alzheimer's

Alzheimer's disease (AD) is a persistent neurological condition that is identified by cognitive impairment and the deterioration of memory abilities. AD is supposedly linked to features indicative of the formation of lesions such as neuritic plaques, neurofibrillary tangles, cerebral amyloid angiopathy, neuronal loss, and cholinergic deficiency. Hence, making the associated proteins like amyloid precursor protein cleaving enzyme, butyrylcholinesterase (BuChE), and acetylcholinesterase (AChE) potent targets for curative intervention. As of yet, there is no medication that effectively treats AD. Therefore, the exploitation of bioactive compounds from natural sources can serve as a potential strategy to ameliorate the current treatment. Capparis decidua is a medicinal plant belonging to the family Capparacea has abundance of secondary metabolites like polyphenols, alkaloids, phytosterols, and terpenoids that have been associated with anti-diabetic, antioxidant, anthelmintic, and anti-inflammatory activities. The main goal of this study was to examine the potential of bioactive compounds present in Capparis decidua as an alternative medication for Alzheimer's disease (AD). To achieve this, we conducted an initial in-silico assessment of the therapeutic value of Capparis decidua in the treatment of AD. To achieve this, we analyzed the binding affinities of 55 phytochemicals towards the AChE target, using AutodockVina for molecular docking. Results revealed that Linolenic Acid and 2-hydroxy cinnamic Acid had the lowest binding energy scores of -7.8 (Kcal/mol) and -7.1 (Kcal/mol), respectively and hence the highest binding affinities, which were comparable to the binding energy of the standard control Donepezil (-7.0 Kcal/mol). In addition, we conducted various analyses to assess drug-likeness, bioactivity, permeation through the Blood-Brain Barrier (BBB), and bioavailability of selected phytochemicals, which may have potential as medicative agents against neurodegenerative diseases like AD.