Photoactive N‐heterocyclic carbene transition metal complexes in bond‐forming photocatalysis: State‐of‐the‐art and opportunities

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Photoactive N-heterocyclic carbene transition metal complexes in bond-forming photocatalysis: State-of-the-art and opportunities

The unique photophysical properties of photoactive NHC transition metal complexes have enabled their promising emergence as potential photosensitisers and photocatalysts in a wide range of catalytic processes. In this Minireview, we summarise key structural motifs and fundamental photophysical characteristics of photoactive NHC transition metal complexes and highlight representative bond-forming reactions.


Abstract

This Minireview presents and discusses recent developments in photoactive/photoluminescent N-heterocyclic carbene (NHC) transition metal complexes and their viability as catalysts in bond-forming photocatalysis. Specifically, we summarise key structural motifs adopted by photoactive NHC transition metal complexes and highlight some of their photophysical properties. Representative examples of their applications as catalysts in bond-forming photochemical reactions are also showcased presenting the state-of-the-art and future opportunities for this exciting class of NHC transition metal complexes.

Molecular docking, synthesis, anticancer activity, and computational investigations of thiazole‐based ligands and their Cu(II) complexes

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Molecular docking, synthesis, anticancer activity, and computational investigations of thiazole-based ligands and their Cu(II) complexes

Synthesis and characterization of two mononuclear copper (II) complexes with newly explored thiazole derivatives and their structure optimization using DFT calculation were carried out. Molecular docking study of synthesized molecules was performed against EGFR kinase and tyrosine kinase molecular targets, which were further verified by doing in vitro anticancer activity analysis.


Abstract

Present work describes the preparation of Schiff base ligands named 2-methoxy-6-[(E)-(1,3-thiazol-2-ylimino) methyl] phenol and its structure and activity comparison with another Schiff base N-[(E)-pyridin-2-ylmethylidene]-1,3-thiazol-2-amine. Cu(II) complex of both the ligands were prepared in 2:1 ratio in basic medium. UV-Vis, FTIR, NMR spectroscopy, and other physicochemical techniques were used for characterization of synthesized compounds. The FTIR spectra of the ligands and their Cu(II) complexes evident the tetra dentate behavior of ligands and indicates the presence of nitrate groups. The geometry of synthesized ligands and complexes was optimized using density functional theory (DFT) with hybrid B3LYP functional. It confirms that the Cu(II) metal surrounded by tetra dentate ligand moiety was coordinated with oxygen atom of one nitrate group with bond lengths of 1.9668 Å for complex 1 and 2.2420 Å and 2.6220 Å for complex 2. Molecular docking study of synthesized molecules was performed against EGFR kinase (PDB:1m17) and tyrosine kinase (PDB:1 t46) molecular targets. The complex 1 has shown maximum inhibition with a binding energy of −10.40 kcal/mol against 1t46 molecular target. Further, ligand and complexes were analyzed by ADMET study, drug likeness, and bioactivity score by using online servers. Since these studies provided very significant results in terms of their binding energy with the target molecules and drug likeness score, time-dependent in vitro anticancer activity of all compounds was also tested by using MTT assay against SCC4 cancer cell line. Complex 1 has shown promising activity with an IC50 value of 31.1 μM at 72 h time interval.