Synthesis, crystal structure, theoretical chemical activitiy, electrophilicity-based charge transfer (ECT) with DNA bases and molecular docking studies of 2-amino-4-(2,4-dimethoxyphenyl)-5,6-dihydrobenzo[H]quinoline-3-carbonitrile

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dc.contributor.authorUzun, Serap
dc.contributor.authorKelesoglu, Zeynep
dc.contributor.authorKoc, Esra
dc.contributor.authorCeylan, Mustafa
dc.date.accessioned2025-03-23T19:39:20Z
dc.date.available2025-03-23T19:39:20Z
dc.date.issued2023
dc.departmentSinop Üniversitesi
dc.description.abstractIn this study, the title compound is synthesized and characterized by X-ray diffraction method, FT-IR, UV-Vis, TGA and NMR spectroscopy. The crystal packing is mainly controlled by N-H...N, C-H...N hy-drogen bonds and C-H...pi interactions. Hirshfeld surface analysis reveals the presence of intermolecular interactions in the crystal. All theoretical computations (NBO, FMOs, MEP, FF, ECT) are calculated by Den-sity Functional Theory (DFT) at B3LYP level by using 6-311G(d,p) basis set. The stability of the molecule arising from hyperconjugative interactions, charge delocalization was analyzed by using natural bond or-bital analysis (NBO). Also, the interactions between the title molecule and DNA bases are investigated by using the ECT (electrophilicity-based charge transfer) method. Calculations show that the title molecule interacts with the guanine more than other DNA bases. Furthermore, the interactions states between the guanine DNA (PDB:4ENM) and the studied molecule is determined by molecular docking study.(c) 2022 Elsevier B.V. All rights reserved.
dc.description.sponsorshipGiresun University; [FEN-BAP-A-200515-86]
dc.description.sponsorshipAcknowledgement This study supported by Giresun University (FEN-BAP-A-200515-86) .
dc.identifier.doi10.1016/j.molstruc.2022.134641
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2022.134641
dc.identifier.urihttps://hdl.handle.net/11486/6324
dc.identifier.volume1275
dc.identifier.wosWOS:000905194900012
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectQuinoline
dc.subjectDensity functional theory (DFT)
dc.subjectHirshfeld surface
dc.subjectMolecular docking
dc.subjectElectrophilicity-based charge transfer
dc.subjectmethod
dc.titleSynthesis, crystal structure, theoretical chemical activitiy, electrophilicity-based charge transfer (ECT) with DNA bases and molecular docking studies of 2-amino-4-(2,4-dimethoxyphenyl)-5,6-dihydrobenzo[H]quinoline-3-carbonitrile
dc.typeArticle

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