Synthesis, crystal structure, DFT studies, Hirshfeld surface analysis and drug delivery performance of bis(2-chloro-4,6-diaminopyrimidine)copper(II)-dichloride

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dc.contributor.authorYagci, Nermin Kahveci
dc.contributor.authorKansiz, Sevgi
dc.contributor.authorozcandan, Eda
dc.date.accessioned2025-01-21T16:44:49Z
dc.date.available2025-01-21T16:44:49Z
dc.date.issued2021
dc.departmentKırıkkale Üniversitesi
dc.description.abstractThe new single crystal, bis(2-chloro-4,6-diaminopyrimidine)-copper(II)-dichloride [CDPCD] compound was synthesized. The crystal structure of the compound was solved by the single crystal X-ray diffraction method. CDPCD has a = 6.3334(9) angstrom, b = 6.9914 (10) angstrom, c = 8.9901(12) angstrom, alpha = 78.127(11) degrees, beta = 86.853(11) degrees, gamma = 67.307(10)degrees and Z = 1 parameters and is crystallized in the space group P-1 in the triclinic crystal system. Complete vibration assignments of CDPCD in gas phase and experimental frequencies are reported together with the scaled force constants. The optimized geometric parameters and frequency values were theoretically calculated using DFT/B3LYP method with LANL2DZ basis set. The XRD single crystal measurement parameters are good agreed with the optimized parameters. Molecular orbital surfaces and molecular electrostatic potential properties were measured at B3LYP/LANL2DZ level. Hirshfeld surface and fingerprint drawings were obtained to explain the intermolecular interactions of the crystal structure. The most important contributions for the crystal packing are from Cl center dot center dot center dot H/H center dot center dot center dot Cl (38.7%), H center dot center dot center dot H (17.9%) and N center dot center dot center dot H/H center dot center dot center dot N (14.8%) interactions. In addition, the molecule was tested by MTT test to determine the apoptosis and necrosis by cytotoxicity and double staining method. For the MTT test [MTT: (3,4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide], the tetrazolium salt was used. In different percentages of the compound, apoptotic necrotic index ratios of L929 fibroblasts and MCF-7 cells decreased. Bilateral staining method was used to evaluate the cells that had undergone apoptosis and necrosis of FITC (480-520nm wavelength). Apoptotic and necrotic index results of L929 fibroblasts and MCF-7 cells decreased as the amount of concentration decreased. (C) 2021 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2021.131142
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85111520180
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.131142
dc.identifier.urihttps://hdl.handle.net/20.500.12587/25520
dc.identifier.volume1246
dc.identifier.wosWOS:000702921900006
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
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_20241229
dc.subjectCopper(II); HOMO-LUMO; MEP; Hirshfeld; MTT test; Apoptosis/Necrosis
dc.titleSynthesis, crystal structure, DFT studies, Hirshfeld surface analysis and drug delivery performance of bis(2-chloro-4,6-diaminopyrimidine)copper(II)-dichloride
dc.typeArticle

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