Design, Synthesis, Cytotoxic Activity, and In Silico Studies of New Schiff Bases Including Pyrimidine Core

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dc.authoridRidler, Thomas/0000-0002-8236-9033
dc.authoridAYDIN, MELTEM/0000-0002-4863-7508
dc.authoridKARATAS, Halis/0000-0001-5473-5588
dc.authoridTURKMENOGLU, BURCIN/0000-0002-5770-0847
dc.authoridSahin, Onur/0000-0003-3765-3235
dc.authoridAkkoc, Senem/0000-0002-1260-9425
dc.contributor.authorKaratas, Halis
dc.contributor.authorAydin, Meltem
dc.contributor.authorTurkmenoglu, Burcin
dc.contributor.authorAkkoc, Senem
dc.contributor.authorSahin, Onur
dc.contributor.authorKokbudak, Zuelbiye
dc.date.accessioned2025-03-23T19:47:05Z
dc.date.available2025-03-23T19:47:05Z
dc.date.issued2023
dc.departmentSinop Üniversitesi
dc.description.abstractIn here, two new Schiff base molecules (3 and 4) were synthesized from the condensation reaction of 1-amino-5-benzoyl-4-phenylpyrimidine-2(1H)-one (1) and 1-amino-5-(4-methylbenzoyl)-4-p-tolylpyrimidin-2(1H)-one (2) with 4-bromobenzaldehyde. These molecules were completely characterized by IR, NMR, and HR-MS. Moreover, molecule 4 was determined by single crystal x-ray diffraction (SC-XRD) patterns. The crystallographic analysis revealed that molecule 4 crystallizes in the monoclinic system, space group P2(1)/c. The molecules were screened in colon, lung and liver cell lines. The results showed that molecule 4 had cytotoxic activity in all screened cancer cell lines. Molecular docking studies of molecules 3 and 4, which were synthesized experimentally and whose cytotoxic activities were examined, were carried out with in silico approaches. Binding parameter values and active binding sites were determined by interacting the compounds with EGFR (PDB ID : 1M17) and VEGFR-2 (PDB ID : 4ASD) crystal structures, respectively, in molecular docking. In addition, the theoretical pharmacokinetic properties of compounds 3 and 4 were evaluated using ADME analysis.
dc.description.sponsorshipErciyes University Research Fund [FYL-2020-10303]; Suleyman Demirel University [TSG-2021-8458]
dc.description.sponsorshipThis study was financially supported by the Erciyes University Research Fund with project number FYL-2020-10303. S. A. would like to thank the Suleyman Demirel University for financial support for the cytotoxic activity studies with project number TSG-2021-8458. The authors acknowledge the Scientific and Technological Research Application and Research Center, Sinop University, Tuerkiye, for the use of the Bruker D8 QUEST diffractometer. B. T. would like to thank the Erzincan Binali Yildirim University, Basic Sciences Application and Research Center (EBYU-EUTAM) for the Schroedinger Maestro 2021-2 program.
dc.identifier.doi10.1002/slct.202204221
dc.identifier.issn2365-6549
dc.identifier.issue6
dc.identifier.scopus2-s2.0-85147887439
dc.identifier.scopusqualityQ3
dc.identifier.urihttps://doi.org/10.1002/slct.202204221
dc.identifier.urihttps://hdl.handle.net/11486/7279
dc.identifier.volume8
dc.identifier.wosWOS:000928873900001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWiley-V C H Verlag Gmbh
dc.relation.ispartofChemistryselect
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectADME prediction
dc.subjectCytotoxic activity
dc.subjectMolecular docking
dc.subjectPyrimidine
dc.subjectSchiff Bases
dc.titleDesign, Synthesis, Cytotoxic Activity, and In Silico Studies of New Schiff Bases Including Pyrimidine Core
dc.typeArticle

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