Marine Natural Products as Acetylcholinesterase Inhibitor: Comparative Quantum Mechanics and Molecular Docking Study
Maryam Farrokhnia and Iraj Nabipour
Affiliation: Persian Gulf Marine Biotechnology Research Center, The Persian Gulf Biomedical Sciences Research Institute, Bushehr University of Medical Sciences, Bushehr 75147-63448, Iran.
Alzheimer's disease (AD) is the most common form of dementia which affects the elderly population
throughout the world. The inhibition of acetylcholinesterase (AChE) has appeared as one of the most promising strategies
for the AD treatment. In this study, the density functional theory and molecular docking studies have been carried out on
seven halogenated sesquiterpenes derived from the Persian Gulf sea hare, Aplysia dactylomela, to reveal their electronic,
structural and chemical properties. Moreover, influences of these properties on their AChE-inhibition properties have
been investigated theoretically. The results indicate that these compounds have several interactions with important
residues of AChE active sites. Three of the investigated molecules correlate better to well-known AD drugs such as
huperzine A, galanthamine and donepezil which represent possible AChE inhibitors against Alzheimer disease. In
conclusion, the information obtained from this theoretical study may aid in the discovery of new potential AChE
inhibitors with marine origin.
Keywords: Acetylcholinesterase inhibitors, Alzheimer, inhibition constant, marine halogenated sesquiterpenes, molecular
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