Chemical Activity and Molecular Docking Studies of 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one Molecule

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dc.contributor.authorDemircioğlu, Zeynep
dc.date.accessioned2025-03-23T19:17:08Z
dc.date.available2025-03-23T19:17:08Z
dc.date.issued2022
dc.departmentSinop Üniversitesi
dc.description.abstractIn this study, the 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one molecule has been optimized using density functional theory (DFT), B3LYP model and 6-311G(d,p) bases set. Chemical activity parameters of hardness and softness analyzes, molecular electrostatic potential (MEP) and Fukui function analyzes of optimized structure have been performed. The nonlinear optical properties have been examined and its tendency to be an optical material is discussed. Using the electrophilic center charge transfer (ECT) method, the charge transfer interactions of the DNA bases and the studied structure have been obtained. In addition, the best binding site of the PDB:2YCF protein to the ligand (studied molecule) examined is determined by molecular docking and the binding energy and interaction states are investigated. © 2022, TUBITAK. All rights reserved.
dc.identifier.doi10.31202/ecjse.983751
dc.identifier.endpage606
dc.identifier.issn2148-3736
dc.identifier.issue2
dc.identifier.scopus2-s2.0-85132007569
dc.identifier.scopusqualityQ4
dc.identifier.startpage598
dc.identifier.urihttps://doi.org/10.31202/ecjse.983751
dc.identifier.urihttps://hdl.handle.net/11486/4281
dc.identifier.volume9
dc.indekslendigikaynakScopus
dc.institutionauthorDemircioğlu, Zeynep
dc.language.isotr
dc.publisherTUBITAK
dc.relation.ispartofEl-Cezeri Journal of Science and Engineering
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_Scopus_20250323
dc.subjectchemical activity
dc.subjectDensity Functional Theory (DFT)
dc.subjectmolecular docking
dc.titleChemical Activity and Molecular Docking Studies of 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one Molecule
dc.title.alternative7-hidroksi-8-[4-metil-piperazin-1-yl)metil2H-kromen-2-on Molekülünün Kimyasal Aktivite ve Moleküler Kenetlenme Çalışmaları
dc.typeArticle

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