Majumdar, D and Philip, JE and Gassoumi, B and Ayachi, S and Abdelaziz, B and Tüzün, B and Roy, S (2024) 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. In: Heliyon, 10 (9).
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Abstract
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···� 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). © 2024
| Item Type: | Journal Article |
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| Publication: | Heliyon |
| Publisher: | Elsevier Ltd |
| Additional Information: | The copyright for this article belongs to author. |
| Department/Centre: | Division of Chemical Sciences > Solid State & Structural Chemistry Unit |
| Date Deposited: | 28 May 2024 04:50 |
| Last Modified: | 28 May 2024 04:50 |
| URI: | https://eprints.iisc.ac.in/id/eprint/85021 |
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