Metal Complexes of a Thiosemicarbazone with Heterocyclic Bases as Coligands: Spectral Characterization, Crystal Structures, DFT and In silico Docking Studies

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dc.contributor.authorMathews, Nimya Ann
dc.contributor.authorSithambaresan, M.
dc.contributor.authorKaya, Savas
dc.contributor.authorChtita, Samir
dc.contributor.authorKurup, M. R. Prathapachandra
dc.date.accessioned2024-10-26T18:10:53Z
dc.date.available2024-10-26T18:10:53Z
dc.date.issued2024
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractCopper(II) and zinc(II) complexes, [Cu(esct)(4-pico)] (1), [Zn(esct)(5,5 '-dmbipy)]center dot H2O (2), [Cu(esct)(5,5 '-dmbipy)] (3), (where H(2)esct = 3-ethoxysalicylaldehye-N4-cyclohexylthiosemicarbazone) were synthesized by reacting copper acetate/zinc acetate with the thiosemicarbazone derivative (H(2)esct) along with heterocyclic bases. The thiosemicarbazone forms doubly deprotonated anions in all the complexes to coordinate via thiolate S, azomethine N and phenolate O atoms. The complexes were characterized by various spectroscopic techniques like infrared, UV-vis, 1H NMR and EPR spectra. The single crystal XRD studies confirmed the structures. All the three complexes got crystallized in triclinic space group P (1) over bar Complexes are found to have four, five and six coordination around the metal center. The importance of van der Waals interactions in them is explained by Hirshfeld surface analysis. We have used Density Functional Theory (DFT) methods and optimized ground states of the studied complexes using the Gaussian 09 package. Electrostatic potential plots of complexes were investigated. Further, docking studies were carried out with various Epidermal Growth Factor Receptor (EGFR) enzymes. [GRAPHICS] .
dc.description.sponsorshipUniversity Grants Commission
dc.description.sponsorshipSAIF, CUSAT, Kochi, India is acknowledged for single crystal X-ray diffraction measurements. Prof. M. Zeller, Department of Chemistry, Purdue University is acknowledged for his help in refining the SCXRD data. The authors acknowledge IIT Bombay, Mumbai, India for EPR studies.
dc.identifier.doi10.1007/s10870-023-01001-2
dc.identifier.endpage113
dc.identifier.issn1074-1542
dc.identifier.issn1572-8854
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85180871597
dc.identifier.scopusqualityQ4
dc.identifier.startpage99
dc.identifier.urihttps://doi.org/10.1007/s10870-023-01001-2
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30433
dc.identifier.volume54
dc.identifier.wosWOS:001131930500001
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSpringer/Plenum Publishers
dc.relation.ispartofJournal of Chemical Crystallography
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectCopper(II) complex
dc.subjectZinc(II) complex
dc.subjectHirshfeld surface analysis
dc.subjectCrystal structure
dc.subjectDFT
dc.subjectMolecular docking
dc.titleMetal Complexes of a Thiosemicarbazone with Heterocyclic Bases as Coligands: Spectral Characterization, Crystal Structures, DFT and In silico Docking Studies
dc.typeArticle

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