Antiquorum Sensing Effect, Theoretical, and X-Ray Studies of a Schiff Base Molecule Containing Pyrimidine Nucleus

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dc.authoridZeyrek, Celal Tugrul/0000-0001-6744-7841
dc.authoridAkkoc, Senem/0000-0002-1260-9425
dc.authoridSAHIN, ZARIFE SIBEL/0000-0003-2745-7871
dc.authoridKARATAS, Halis/0000-0001-5473-5588
dc.contributor.authorKaratas, Halis
dc.contributor.authorOnem, Ebru
dc.contributor.authorAkkoc, Senem
dc.contributor.authorZeyrek, Celal Tugrul
dc.contributor.authorSahin, Zarife Sibel
dc.contributor.authorKokbudak, Zulbiye
dc.date.accessioned2025-03-23T19:47:05Z
dc.date.available2025-03-23T19:47:05Z
dc.date.issued2024
dc.departmentSinop Üniversitesi
dc.description.abstractCompound 4, a Schiff base-containing pyrimidine moiety, was synthesized from the reaction of N-amino pyrimidine derivative with 4-fluorobenzaldehyde. The molecular and crystallographic structure of 4 was determined by the SC-XRD method. According to these results, compound 4 crystallized in the triclinic P-1 space group, and the stability of its crystal structure was ensured through intermolecular C-H & sdot;& sdot;& sdot;pi and pi & sdot;& sdot;& sdot;pi interactions. In addition to the antibacterial effects of the molecule on some Gram-positive and Gram-negative bacteria, the inhibition of biofilm formation in P. aeruginosa PAO1 and the production of violacein pigment in Chromobacterium violaceum (C. violaceum) 12472 were studied. The results demonstrated that compound 4 had strong effectiveness in preventing the formation of biofilms produced by PAO1 with an inhibition rate of 69 %. Extensive theoretical calculation studies of molecule have been conducted and the molecular structure of 4 has been optimized in the ground state using density functional theory (DFT). The investigated compound's frontier molecular orbitals, chemical parameters, and molecular electrostatic potential surfaces were examined. Molecular docking studies were performed to explain the binding interaction 4 with the high inhibitory effect against C. violaceum phenylalanine hydroxylase D139A (PDB ID: 4Q3Y), D139E (PDB ID: 4Q3W), D139K (PDB ID: 4Q3Z), and D139N (PDB ID: 4Q3X) mutations.
dc.description.sponsorshipErciyes University [FBA-2019-8639]; Suleyman Demirel University Research Funds [GDP-2024-9516]; Scientific and Technological Research Application Center, Sinop University, Tuerkiye
dc.description.sponsorshipThis study was financially supported by Erciyes University (FBA-2019-8639) and partially by Suleyman Demirel University Research Funds ( GDP-2024-9516). The authors thank the Scientific and Technological Research Application Center, Sinop University, Tuerkiye, for using the Bruker D8 QUEST diffractometer. The numerical calculations were performed at the TUBITAK ULAKBIM: High Performance and Grid Computing Center (TRUBA resources).
dc.identifier.doi10.1002/slct.202402664
dc.identifier.issn2365-6549
dc.identifier.issue40
dc.identifier.scopus2-s2.0-85207681398
dc.identifier.scopusqualityQ3
dc.identifier.urihttps://doi.org/10.1002/slct.202402664
dc.identifier.urihttps://hdl.handle.net/11486/7277
dc.identifier.volume9
dc.identifier.wosWOS:001368197800001
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.subjectPyrimidine
dc.subjectSchiff bases
dc.subjectDFT
dc.subjectMolecular docking
dc.subjectQuorum sensing
dc.titleAntiquorum Sensing Effect, Theoretical, and X-Ray Studies of a Schiff Base Molecule Containing Pyrimidine Nucleus
dc.typeArticle

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