Supramolecular clumps of μ2-1,3-acetate bridges of Cd(II)-Salen complex: Synthesis, spectroscopic characterization, crystal structure, DFT quantization's, and antifungal photodynamic therapy

• Published in: Heliyon Vol. 10; no. 9; p. e29856
• Main Authors: Majumdar, Dhrubajyoti, Philip, Jessica Elizabeth, Gassoumi, Bouzid, Ayachi, Sahbi, Abdelaziz, Balkis, Tüzün, Burak, Roy, Sourav
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 15.05.2024; Elsevier
• Subjects: Acetate; Antimicrobial; APDT; Cd(II); DFT; Salen ligand; Antimicrobial; Salen ligand; APDT; DFT; Acetate; Cd(II)
• ISSN: 2405-8440; 2405-8440
• DOI: 10.1016/j.heliyon.2024.e29856

The article divulges the crystal growth, synthesis, and X-ray structure characterization of one centrosymmetric cadmium complex, [Cd{CdL(μ2-1,3-acetate)}2] using Salen ligand (SL). The complex is further characterized using spectroscopic and analytical techniques, including DRS, SEM-EDX, PXRD, and ICP-MS. The crystallographic study showed that the complex has a monoclinic space P21/c. Addison parameters (Ʈ) show the hexagonal geometry of the central Cd(II) metal ion. Hirshfeld surface and 2-D fingerprint confirm supramolecular contacts despite weak C–H⋯O and C–H···π interactions. Energy frameworks, FMOs, global reactivity parameters, MEP, and energy bandgap explain the complex reactivity outlook. The complex inter- and intramolecular bonding interactions were explored through natural bond orbital (NBO), QTAIM, NCI-RDG, Electron Location Function (ELF), and Localized Orbital Locator (LOL) quantization methods. In addition, the complex and its synthetic components in vitro antibacterial efficacy were investigated using Gram-positive and Gram-negative microbial strains. SAR (structure-activity relationship) correlates with biological potency. Molecular docking assessed antimicrobial potency with proteins S. aureus (PDB ID: 1JIJ), C. albicans (PDB ID: 1M7A), E. coli (PDB ID: 1T9U), P. aeruginosa (PDB ID: 2UV0), and A. Niger (PDB ID: 3K4P). The findings are backed by the Protein-Ligand Interaction Profiler (PLIP). The antifungal potency and cell viability test of C. albicans were conducted using photodynamic therapy (APDT). [Display omitted] •An X-ray characterized Cd-complex, [Cd{CdL(μ2-1,3-acetate)}2], was synthesized.•HS, Energy frameworks, HOMO-LUMO, and MEP properties were analysed.•NBO, QTAIM, NCI-RDG, and ELF-LOL explained complex bonding outlooks.•The antimicrobial activities tie up via MD and PLIP experiments.•APDT evaluated the antifungal efficacy and cell viability test of C. albicans.