Biological Activity and Molecular Docking Study of Some Bicyclic Structures: Antidiabetic and Anticholinergic Potentials

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dc.authoridSadeghian, nastaran/0009-0004-2966-9231
dc.authoridTaslimi, Parham/0000-0002-3171-0633
dc.authoridGulcin, ilhami/0000-0001-5993-1668
dc.authoridTUZUN, BURAK/0000-0002-0420-2043
dc.authoridKurbanova, Malahat/0000-0001-9857-9505
dc.contributor.authorTaslimi, Parham
dc.contributor.authorAkhundova, Fidan
dc.contributor.authorKurbanova, Malahat
dc.contributor.authorTurkan, Fikret
dc.contributor.authorTuzun, Burak
dc.contributor.authorSujayev, Afsun
dc.contributor.authorSadeghian, Nastaran
dc.date.accessioned2024-10-26T18:11:19Z
dc.date.available2024-10-26T18:11:19Z
dc.date.issued2022
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractBicyclic structures were synthesized by LACASA-DA cycloaddition reaction using (S)-BINOL as a chiral inductor. The N-2 pyridazine position was protected; the hydroxyl group was carbonylated to form the new bicyclic structure. The protective group was removed, the double bond dehydroxylated leading to the target compound. Removing of the protective group was performed using newly found ecofriendly catalyst for N-Boc deprotection. The obtained features from the model against AChE enzyme suggest that a lower the size of the ring, number of -NH-NH- groups, number of secondary aromatic amines, number of aromatic ketone groups may contribute to the inhibitory activity. The features obtained from the model against BChE enzyme suggest that the sum of topological distances between two nitrogen atoms, number of secondary aromatic amides, may be more favorable for inhibition. The features obtained from selectivity-based model suggest that the number of aromatic ethers, unsaturation content related to their molecular size and molecular shape may be more specific for the inhibition of the AChE enzyme in comparison to the BChE enzyme. Similarly, these aromatic structures inhibited the alpha-glucosidase enzyme at the micromolar level due to its structural feature. Inhibition values were found to be statistically significant, especially for cholinesterase enzymes. Molecular docking method was used to compare the biological activities of molecules against enzymes. The enzymes used in this study are alpha-glycosidase, butyrylcholinesterase, acetylcholinesterase, respectively. ADME/T analysis was performed to use some bicyclic molecules as drugs in the future.
dc.description.sponsorshipScientific Research Project Fund of Sivas Cumhuriyet University [RGD-020]
dc.description.sponsorshipThis work is supported by the Scientific Research Project Fund of Sivas Cumhuriyet University under the project number RGD-020. This research was made possible by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure).
dc.identifier.doi10.1080/10406638.2021.1981405
dc.identifier.endpage6016
dc.identifier.issn1040-6638
dc.identifier.issn1563-5333
dc.identifier.issue9
dc.identifier.scopus2-s2.0-85115607845
dc.identifier.scopusqualityQ3
dc.identifier.startpage6003
dc.identifier.urihttps://doi.org/10.1080/10406638.2021.1981405
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30621
dc.identifier.volume42
dc.identifier.wosWOS:000698936800001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofPolycyclic Aromatic Compounds
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectLACASA-DA reaction
dc.subjectchiral inductor
dc.subjectenzyme inhibition
dc.subjectmolecular docking
dc.subjectADME
dc.subjectT
dc.titleBiological Activity and Molecular Docking Study of Some Bicyclic Structures: Antidiabetic and Anticholinergic Potentials
dc.typeArticle

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