Synthesis, Biological Activities, DFT Calculations, and Molecular Docking Studies of O-Methyl-Inositols

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dc.authoridKelebekli, Latif/0000-0002-6242-2589
dc.contributor.authorAksu, Kadir
dc.contributor.authorAyvaz, Melek col
dc.contributor.authorCelik, Omer Faruk
dc.contributor.authorSerdaroglu, Goncagul
dc.contributor.authorUstun, Elvan
dc.contributor.authorKelebekli, Latif
dc.date.accessioned2025-05-04T16:47:37Z
dc.date.available2025-05-04T16:47:37Z
dc.date.issued2025
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThe concise synthesis of O-methyl-d-inositol derivative and conduritol derivatives was obtained starting from p-benzoquinone. Spectroscopic methods have been performed for the characterization of newly synthesized compounds. Cyclitols are useful molecules with anticancer, antibiotic, antinutrient, and antileukemic activities. Inositol class molecules, known as the most important cyclitol derivatives, were examined in this study for their 1,1-diphenyl-2-picrylhydrazyl (DPPH) and nitric oxide radical scavenging and butyrylcholinesterase (BChE) and glycosidase inhibition activities. It was observed that compound 5, in particular, showed efficacy that competed with the standards in terms of both antioxidant activity and enzyme inhibitor potential. Additionally, compound 5 shows effective antimicrobial activity. The water-soluble characteristics and lipophilic properties of the compounds were also considered and discussed. Moreover, the quantum chemical analyses were performed in light of the DFT/B3LYP/6-311G** level computations to elucidate/compare the studied inositols' possible reactivity directions. Additionally, the interactions of the molecules were analyzed against acetylcholinesterase (AChE), peroxiredoxin 5, and DNA gyrase by molecular docking methods. Cholinesterase inhibitors have an important status as the most important drug group used in the treatment of Alzheimer's disease today. Considering the effects of inhibition of the alpha-glucosidase enzyme by inhibitors, such molecules can also be used as therapeutic components in the treatment of diabetes.
dc.description.sponsorshipOrdu University Scientific Research Projects Coordination Unit [AR-1324]; Ordu University Scientific Research Projects Coordination Unit (ODU/BAP); Scientific and Technological Research Council of Turkey (TUBITAK)
dc.description.sponsorshipThe authors are indebted to Ordu University Scientific Research Projects Coordination Unit (ODU/BAP, Grant No: AR-1324) for financial support of this study and to the Scientific and Technological Research Council of Turkey (TUBITAK). All quantum chemical calculations were performed at the High Performance and Grid Computing Center (TR-Grid e-Infrastructure).
dc.identifier.doi10.1002/cbdv.202402346
dc.identifier.issn1612-1872
dc.identifier.issn1612-1880
dc.identifier.pmid39874173
dc.identifier.scopus2-s2.0-85217012572
dc.identifier.scopusqualityQ3
dc.identifier.urihttps://doi.org/10.1002/cbdv.202402346
dc.identifier.urihttps://hdl.handle.net/20.500.12418/35672
dc.identifier.wosWOS:001413609400001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherWiley-V C H Verlag Gmbh
dc.relation.ispartofChemistry & Biodiversity
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250504
dc.subjectantibacterial | antioxidant activity | density functional theory (DFT) computations | glycosidase | molecular docking
dc.titleSynthesis, Biological Activities, DFT Calculations, and Molecular Docking Studies of O-Methyl-Inositols
dc.typeArticle

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