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Ligands affinity for regulatory sites of human acetylcholesterase and butyrylcholinesterase: A comparative bioinformatic analysis

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dc.contributor.author Mukhametgalieva A.R.
dc.contributor.author Kozlova A.S.
dc.contributor.author Akberova N.I.
dc.contributor.author Fattakhova A.N.
dc.date.accessioned 2022-02-09T20:48:50Z
dc.date.available 2022-02-09T20:48:50Z
dc.date.issued 2021
dc.identifier.issn 2542-064X
dc.identifier.uri https://dspace.kpfu.ru/xmlui/handle/net/170469
dc.description.abstract Cholinesterase inhibitors have been the subject of many studies aimed at developing an effective treatment for various cognitive disorders. Therefore, studying cholinesterases and elucidating the mechanism of their interaction with ligands provide a basis for targeted synthesis and selection of highly specific reversible inhibitors. We analyzed the affinity of the cholinesterase substrates and inhibitors to identify the differences in the ligands binding to the acetylcholinesterase and butyrylcholinesterase active sites by molecular docking. Ligands with a benzene ring had better affinity for the regulatory sites of acetylcholinesterase and butyrylcholinesterase. The lowest affinity for enzymes was found in choline, a hydrolysis product of natural acetylcholine, and in tetramethylammonium, a choline derivative. Differences in the binding of acetylcholine and choline molecules within the acyl pocket of the active site of cholinesterases were shown.
dc.relation.ispartofseries Uchenye Zapiski Kazanskogo Universiteta. Seriya Estestvennye Nauki
dc.subject Acetylcholine
dc.subject Acetylcholinesterase
dc.subject Butyrylcholinesterase
dc.subject Choline
dc.subject Energy of affinity
dc.subject Molecular docking
dc.title Ligands affinity for regulatory sites of human acetylcholesterase and butyrylcholinesterase: A comparative bioinformatic analysis
dc.type Article
dc.relation.ispartofseries-issue 1
dc.relation.ispartofseries-volume 163
dc.collection Публикации сотрудников КФУ
dc.relation.startpage 5
dc.source.id SCOPUS2542064X-2021-163-1-SID85108422856


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  • Публикации сотрудников КФУ Scopus [24551]
    Коллекция содержит публикации сотрудников Казанского федерального (до 2010 года Казанского государственного) университета, проиндексированные в БД Scopus, начиная с 1970г.

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