Spectroscopic analysis, quantum chemical calculations and molecular docking studies of the new tridentate Schiff base copper complex functionalized with imidazole
JOURNAL OF MOLECULAR STRUCTURE, vol.1366, 2026 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 1366
- Publication Date: 2026
- Doi Number: 10.1016/j.molstruc.2026.146116
- Journal Name: JOURNAL OF MOLECULAR STRUCTURE
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, Compendex, INSPEC
- Ondokuz Mayıs University Affiliated: Yes
Abstract
A new ONO-type tridentate Schiff base derived from 2-hydroxy-4-methoxybenzaldehyde and taurine was synthesized and coordinated with Cu(II) in the presence of imidazole to afford a structurally defined complex (CuIMDSCH). Single-crystal X-ray diffraction revealed a distorted square-planar coordination environment around the Cu(II) center. The experimental structure was strongly supported by density functional theory calculations performed at the omega B97X-D3/def2-TZVP level, showing close agreement in key geometric parameters and electronic features. Frontier molecular orbital analysis, molecular electrostatic potential mapping, and population analyses consistently identified the sulfonyl and imidazole moieties as dominant reactive regions. Hirshfeld surface and energy framework analyses demonstrated that hydrogen bonding and electrostatic interactions govern the supramolecular assembly within the crystal lattice. In silico ADME evaluation indicated drug-like physicochemical characteristics, while molecular docking studies against antibacterial targets, including tyrosyl-tRNA synthetase (1JIJ) and oxidoreductase (1MBT), revealed moderate binding affinities, with stronger interaction observed for 1MBT. The integrated experimental and computational investigation establishes a coherent structure-electronic-interaction relationship for CuIMDSCH and highlights the potential of copper-Schiff base systems incorporating imidazole as promising platforms for further bioactive material design.