Marine natural products as acetylcholinesterase inhibitor: comparative quantum mechanics and molecular docking study.
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.
Maryam
M
Farrokhnia
Persian Gulf Marine Biotechnology Research Center, The Persian Gulf Biomedical Sciences Research Institute, Bushehr University of Medical Sciences, Bushehr 75147-63448, Iran. Farrokhnia.m@gmail.com.
Iraj
I
Nabipour
D000818:Animals; D001048:Aplysia; D001688:Biological Products / Q000494:pharmacology*; D020134:Catalytic Domain / Q000187:drug effects; D002800:Cholinesterase Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D004557:Electric Organ / Q000187:drug effects / Q000201:enzymology; D008958:Models, Molecular; D011487:Protein Conformation; D011789:Quantum Theory; D011950:Receptors, Cholinergic / Q000187:drug effects; D012717:Sesquiterpenes / Q000737:chemistry / Q000494:pharmacology*; D014101:Torpedo
D001688:Biological Products; D002800:Cholinesterase Inhibitors; D011950:Receptors, Cholinergic; D012717:Sesquiterpenes