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

Dhrubajyoti Majumdar; Jessica Elizabeth Philip; Bouzid Gassoumi; Sahbi Ayachi; Balkis Abdelaziz; Burak Tüzün; Sourav Roy

doi:10.1016/j.heliyon.2024.e29856

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

Heliyon. 2024 Apr 22;10(9):e29856. doi: 10.1016/j.heliyon.2024.e29856. eCollection 2024 May 15.

Authors

Dhrubajyoti Majumdar¹, Jessica Elizabeth Philip², Bouzid Gassoumi³, Sahbi Ayachi⁴, Balkis Abdelaziz⁴, Burak Tüzün⁵, Sourav Roy⁶

Affiliations

¹ Department of Chemistry, Tamralipta Mahavidyalaya, Tamluk, 721636, West Bengal, India.
² Department of Chemistry, St. George's College, Aruvithura, Kerala, India.
³ Laboratory of Advanced Materials and Interfaces (LIMA), University of Monastir, Faculty of Sciences of Monastir, Avenue of Environment, 5000, Monastir, Tunisia.
⁴ Laboratory of Physico-Chemistry of Materials (LR01ES19), Faculty of Sciences, Avenue of the Environment 5019 Monastir, University of Monastir, Tunisia.
⁵ Sivas Cumhuriyet University, Sivas Vocational School, Department of Plant and Animal Production, TR-58140, Sivas, Turkey.
⁶ Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore, 560012, India.

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···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).

Keywords: APDT; Acetate; Antimicrobial; Cd(II); DFT; Salen ligand.