and analysis of fruit and methyl caffeate interaction with cholinesterases.

Oxidative stress along with dysfunction in cholinergic neurotransmission primarily underlies cognitive impairment. A significant approach to mitigate cognitive dysfunction involves the inhibition of cholinesterases, namely acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). Exploring the potential antioxidant and anticholinesterase effects of edible plants holds promise for their utilization as botanicals to enhance cognition. fruit with vast biological properties are used as food. In the present study, butanolic extract of fruits (BESTF) was prepared. Additionally, the study investigated into the properties of methyl caffeate (MC), a compound present in , obtained in its pure form. antioxidant and anticholinesterases activity of BESTF and MC were determined. BESTF and MC showed potent antioxidant property. BESTF and MC dose-dependently inhibited AChE (IC values: 166.6 µg/ml and 680.6 µM, respectively) and BChE (IC values: 161.55 µg/ml and 413 µM, respectively). BESTF and MC inhibited AChE and BChE in competitive mode. Active site gorge of AChE/BChE was occupied by MC which formed interaction with amino acids present in catalytic site and PAS in . Further, molecular dynamics simulations followed by free energy calculation, principal component analysis and dynamic cross-correlation matrix provided the compelling evidence that that MC maintained stable interactions during MD simulation with AChE and BChE. Collectively, the results from the present study underlines the cognitive-enhancing effect of BESTF and MC.