Synthesis, characterization, X-ray structure, and DFT calculations of Zn complex encompassing HLN2O ligand: Relevance in cytotoxicity and antifungal photodynamic therapy.

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure Pub Date : 2024-11-26 DOI:10.1016/j.molstruc.2024.140910

Suman Hazra , Dhrubajyoti Majumdar , Jessica Elizabeth Philip , Bouzid Gassoumi , Sourav Roy , Houcine Ghalla , Sudipta Dalai

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Abstract

This article presents the synthesis, characterization, and X-ray crystallographic features of one new Zn complex derived from a Salen-type tridentate ligand (HL^N2^O). A single-crystal diffraction study determined the complex crystal structure, which confirms that it crystallizes in the orthorhombic space group P2₁2₁2₁. The single-crystal structure is constructed using the unique mononuclear component [ZnL^N2°] and supramolecular CH∙∙∙π type interaction, resulting in a 1D structure. The IR, HRMS, and NMR study also support the complex structure. The Zn metal centre has a distorted square pyramidal geometry with τ value of 0.49. The Hirshfeld surfaces and 2D fingerprint confirm predominant H…H (77.9 %) interactions, with minor H…O, H…C, and H…N (5.0 %, 4.9 %, and 0.2 %). DFT calculations employed the B3LYP-D3/Lanl2DZ class of theory. FMO/MEP explains the complex reactivity perspective, while IP (4.71 eV) and low EA (1.11 eV) suit biological applications. The bonding gateway was analysed using NBO/QTAIM-NCI and ELF-LOL plots. Cytotoxicity was assessed using the Trypan blue exclusion method and tested against the DLA cell line, showing effectiveness against the DLA cell and suggesting complex potential as an anticancer agent. Antifungal photodynamic therapy (APDT) explored that ligand and Zn complex have significant activity against C. albicans. Finally, molecular docking simulations substantiate the experimental findings.

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来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.