Abstract
In a continuation of our previous work for the exploration of novel enzyme inhibitors, molecular modeling was used to inspect the binding mode of perillaldehyde and D-limonene, the major compounds of essential oil of Algerian Ammodaucus leucotrichus into the active site pocket of cholinesterase (AChE and BuChE) and Monoamine Oxidase (MAO). The molecular docking was carried out using Molecular Operating Environment (MOE) software package. Docking analysis showed that this compounds (perilladehyde and D-limonene) can interact with both the Catalytic Active Site (CAS) of AChE, BuChE and MAO. For D-limonene, molecular docking showed favorable H-phi interaction with catalytic residue of AchE and BuChE. The perillaldehyde showed best interaction profile with BuChE as compared with compound D-Limonene. The best interaction between perilladehyde and monoamine oxidase was also revealed. This paper shows best correlation between the in vitro study and the in silico molecular docking study of anti-cholinesterase and anti-monoamine oxidase activities.
Highlights
Alzheimer’s Disease (AD) is a neurodegenerative disorder that is characterized by progressive deterioration of memory and cognition (Terry and Buccafusco, 2003)
Molecular docking study has been applied to elucidate the interactions occurring in ChE and Monoamine Oxidase (MAO) and their inhibitors
Molecular docking results revealed that both the compounds showed the fit-well mode of binding in the active site of the targeted enzyme
Summary
Alzheimer’s Disease (AD) is a neurodegenerative disorder that is characterized by progressive deterioration of memory and cognition (Terry and Buccafusco, 2003). Acetylcholine is liberated at the synaptic gap and it is a neurotransmitter which plays a crucial role in memory and cognition (Dall'Acqua et al, 2010; Lu et al, 2011). It is cleaved by the action of cholinesterase (ChE) enzymes to produce choline and acetate (Quinn, 1987; Sussman et al, 1991). The treatment of Alzheimer’s disease is based on the cholinergic hypothesis; it is an approach that aims to enhance the cholinergic activity and to increase levels of acetylcholine in the brain by inhibiting cholinesterases which are the key enzymes in the breakdown of acetylcholine (Perry et al, 1978)
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