Please use this identifier to cite or link to this item: http://earsiv.odu.edu.tr:8080/xmlui/handle/11489/4943
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dc.contributor.authorUludag, Nesimi-
dc.contributor.authorUstun, Elvan-
dc.contributor.authorSerdaroglu, Goncagul-
dc.date.accessioned2024-03-25T06:17:26Z-
dc.date.available2024-03-25T06:17:26Z-
dc.date.issued2022-
dc.identifier.citationUludag, N., Üstün, E., Serdaroglu, G. (2022). Strychnos alkaloids: total synthesis, characterization, DFT investigations, and molecular docking with AChE, BuChE, and HSA. Heliyon, 8(12). https://doi.org/10.1016/j.heliyon.2022.e11990en_US
dc.identifier.issn2405-8440-
dc.identifier.urihttp://dx.doi.org/10.1016/j.heliyon.2022.e11990-
dc.identifier.urihttps://www.webofscience.com/wos/woscc/full-record/WOS:000904031300016-
dc.identifier.urihttp://earsiv.odu.edu.tr:8080/xmlui/handle/11489/4943-
dc.descriptionWoS Categories: Multidisciplinary Sciencesen_US
dc.descriptionWeb of Science Index: Science Citation Index Expanded (SCI-EXPANDED)en_US
dc.descriptionResearch Areas: Science & Technology - Other Topicsen_US
dc.description.abstractAn efficient five steps, the protection-deprotection synthetic a novel synthetic routes to(+/-) noruleine (f)-uleine, are reported starting from tetrahydrocarbazole fused monoalkyl nitrile at C-2 position that is prepared on mul-tigram scale from 2-(3-ethyl-1-oxo-2,3,4,9-tetrahydro-1H-carbazol-2-yl)acetonitrile (1) as well as the key azocino [4,3-b]indole skeleton is constructed via the tetrafluoro-1,4-benzoquinone (TFB)-mediated cyclization of a tet-rahydrocarbazole derivative possessing direct amide synthesis from nitrile. As a result, Total synthesis of nor-uleine and uleine has been developed, which is accomplished in 4 and 5-steps synthesis of the ABCD tetracyclic of the strychnos alkaloids with an overall yield of 44% and 39%, respectively. The DFT computations were per-formed with B3LYP/6-311g(d,p) level to determine inter and intramolecular interactions and reactivity features of the compound 3-6. Also, TD-DFT computations were performed to characterize the electronic absorption spectra of all compounds. Last, the interactions of compounds 3-6 with selected targets AChE, BuChE, and HSA were evaluated in light of the molecular dockings. The bioactivity and drug-likeness scores revealed that com-pound 6 3-6 can be proper candidate for future drug-design studies more than the other compounds.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey [TUBITAK] [112T503]en_US
dc.language.isoengen_US
dc.publisherCELL PRESS-CAMBRIDGEen_US
dc.relation.isversionof10.1016/j.heliyon.2022.e11990en_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectUleine, Noruleine, Alzheimer's disease, DFT computations, Molecular dockingsen_US
dc.subjectCONCISE TOTAL-SYNTHESIS, REDUCTIVE CYCLIZATION ROUTE, HUMAN SERUM-ALBUMIN, FT-IR, CRYSTAL-STRUCTURE, ORBITAL METHODS, AB-INITIO, BASIS-SET, DRUG, FRAMEWORKen_US
dc.titleStrychnos alkaloids: total synthesis, characterization, DFT investigations, and molecular docking with AChE, BuChE, and HSAen_US
dc.typearticleen_US
dc.relation.journalHELIYONen_US
dc.contributor.departmentOrdu Üniversitesien_US
dc.contributor.authorID0000-0002-0587-7261en_US
dc.contributor.authorID0000-0002-2819-3612en_US
dc.identifier.volume8en_US
dc.identifier.issue12en_US
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