ONN donor half-salen ligands and their dioxomolybdenum(VI) complexes: Synthesis, crystal structure, experimental-theoretical characterizations and molecular docking studies

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dc.contributor.authorPortakal, Eylem Dilmen
dc.contributor.authorKaya, Savas
dc.contributor.authorBerisha, Avni
dc.contributor.authorKaya, Yeliz
dc.contributor.authorSahin, Onur
dc.contributor.authorErcag, Ayse
dc.date.accessioned2025-03-23T19:39:16Z
dc.date.available2025-03-23T19:39:16Z
dc.date.issued2025
dc.departmentSinop Üniversitesi
dc.description.abstractThe half-salen ligand (L1) synthesized from 3,4-diaminobenzophenone with 2-hydroxy-1-naphthaldehyde and the new half-salen ligand (L2) synthesized from 4-(diethylamino)salicylaldehyde were used in the preparation of dioxomolybdenum(VI) complexes (C1 and C2). The characterization of the synthesized compounds was carried out by elemental analysis, IR, 1H NMR, UV-Vis and conductivity measurements. The molecular structure of the C2 complex was elucidated by X-ray crystallography. Spectroscopic data show that the half-salen ligands behave as dibasic tridentate ligands and coordinate via phenolic oxygen, azomethine nitrogen and primary amine nitrogen. Both the primary amine group and the hydroxyl group bonded to the molybdenyl center by losing one proton. The complexes, [MoO 2 (L1-L2)(Solv)], are nonelectrolyte and octahedral in structure. The sixth coordination is completed by a solvent molecule (C1: water and C2: ethanol). In addition, the chemical reactivities of the ligands and complexes were analyzed and compared with each other via reactivity descriptors and electronic structure principles of Conceptual Density Functional Theory (CDFT). The interactions with EGFR Kinase domain complexed with tak-285 (PDB ID: 3POZ of L1, L2, C1 and C2 were checked via Molecular Docking analysis. In the light of the relations found between CDFT descriptors and docking scores, it was noted that the most reactive chemical system C1 which has with lowest chemical and highest electrophilicity index interacts more powerful with selected protein.
dc.identifier.doi10.1016/j.molstruc.2025.141508
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85215815205
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2025.141508
dc.identifier.urihttps://hdl.handle.net/11486/6305
dc.identifier.volume1330
dc.identifier.wosWOS:001412550300001
dc.identifier.wosqualityQ2
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_WOS_20250323
dc.subject4-diaminobenzophenone
dc.subjectONN ligands
dc.subjectDioxomolybdenum(VI) complexes
dc.subjectCrystal structure
dc.subjecttheoretical calculations
dc.titleONN donor half-salen ligands and their dioxomolybdenum(VI) complexes: Synthesis, crystal structure, experimental-theoretical characterizations and molecular docking studies
dc.typeArticle

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