ONN donor half-salen ligands and their dioxomolybdenum(VI) complexes: Synthesis, crystal structure, experimental-theoretical characterizations and molecular docking studies
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Tarih
2025
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The 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.
Açıklama
Anahtar Kelimeler
4-diaminobenzophenone, ONN ligands, Dioxomolybdenum(VI) complexes, Crystal structure, theoretical calculations
Kaynak
Journal of Molecular Structure
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
1330
