2021
DOI: 10.1002/minf.202100127
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Structural Fractal Analysis of the Active Site of Acetylcholinesterase in Complexes with Huperzine A, Galantamine, and Donepezil

Abstract: The fractal dimension (D) of the active site of hAChE in the unliganded state and as part of complexes with hyperzine A, galantamine, and donepezil is calculated using molecular interatomic-distance histograms. Fractal matrices of structural changes (FMSCs) are formed by pairwise comparison of the values of D and by revealing the significance of their differences. FMSCs are found to be used to quantitatively estimate the changes in the structures of the molecules in various states. When analyzing FMSCs, we fou… Show more

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Cited by 2 publications
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“…AChE can also be inhibited by various organic compounds that have only low or no affinity to BChE. Drugs and notable compounds like caffeine, tacrine, galantamine, huperzine, and donepezil can be examples [ 10 12 ]. The aforementioned carbofuran is a highly toxic insecticide with the proper chemical name 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl methylcarbamate.…”
Section: Introductionmentioning
confidence: 99%
“…AChE can also be inhibited by various organic compounds that have only low or no affinity to BChE. Drugs and notable compounds like caffeine, tacrine, galantamine, huperzine, and donepezil can be examples [ 10 12 ]. The aforementioned carbofuran is a highly toxic insecticide with the proper chemical name 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl methylcarbamate.…”
Section: Introductionmentioning
confidence: 99%