Potential Molecular Docking of Four Acetylcholinesterase Inhibitors
Journal Title: Drug Designing & Intellectual Properties International Journal - Year 2018, Vol 2, Issue 3
Abstract
Molecular modeling attempts to study the function, structure and inhibition of the acetylcholinesterase enzyme due to the fact that the inhibition of this enzyme is importance to medical conditions such as Alzheimer’s disease, myasthenia gravis and Parkinson’s disease, and it is also important in eminent toxicological susceptibility to nerve agents. In this study we present an approach for forecasting the inhibitory activity of acetylcholinesterase (AChE) inhibitors by using docking studies. The docking studies were done on acetylcholinesterase to attain the conformation of the enzyme in water surroundings. The obtained conformation of the enzyme was used for docking with four inhibitors (physostigmine, neostigmine, pyridostigmine and rivastigmine). Docking analysis showed that hydrogen bonds and hydrophobic interactions play important tasks in the acetylcholinesterase -inhibitor complex. Subsequently, all inhibitors that bind at the catalytic site of acetylcholinesterase and their interactions with acetylcholinesterase were studied. In addition, conformation stability of acetylcholinesterase -inhibitors was studied using simulation docking technique. The complex showed that acetylcholinesterase conformation did not change significantly in the presence of the four inhibitors. This paper showed important studies on acetylcholinesterase and assists to illuminate the four inhibitors interdependencies using molecular modeling. Acetylcholine (ACh) is a neurotransmitter broadly distributed in the central and peripheral, autonomic nervous system (CNS). In the CNS, ACh performs several functions, such as memory, learning, motor control and attention. Acetylcholinesterase (AChE), one of the most essential enzymes in the family of serine hydrolases, catalyzes the hydrolysis of neurotransmitter acetylcholine, which plays an important role in memory and cognition [1-4]. It has been suggested that acetylcholinesterase (AChE) degrades the esters of choline and has a role in neurotransmission within the autonomic and somatic motor nervous systems and it is the target of action of the drugs (inhibitors) such as physostigmine, neostigmine, pyridostigmine and rivastigmine, physostigmine [1-4]. It is well known that AChE enzyme regulated the release and entrance of ACh in cholinergic fibers [5]. The function of AChE in neurological disorders like Myasthenia gravis (MG) [6], Alzheimer’s disease [7], Parkinson’s disease [8] and other ‘non-classical’ activities such as, neurite formation, network formation and cell adhesion [9] draw attention of many researches related to the medical field. The exact mechanisms of the interaction of physostigmine, neostigmine, pyridostigmine and rivastigmine with the acetylcholinesterase receptor complex still need further molecular modeling studies.
Authors and Affiliations
Nahd Mohamed Elmaki, Inass A Al Sadawi, Anton Hermann, Abdul M Gbaj
Keywords
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- EP ID EP588181
- DOI 10.32474/DDIPIJ.2018.02.000136
- Views 170
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