The effect of structural variations of heteroleptic Cu(II) complexes of tri‐dentate unsymmetrical Schiff‐base main ligands with pyridine or bithiazole co‐ligands on molecular docking against SARS‐CoV‐2 and its Omicron variant main proteases

From the perspective of possible antiviral and antibacterial activity of vanadium‐based complexes, we report the synthesis of new Schiff base ligand (L4) and a new Schiff‐base‐vanadium complex (C2). Both the ligand and the complex were characterized by Fourier transform infrared spectroscopy and Nuclear magnetic resonance techniques. Single‐crystal X‐ray Diffraction analysis has been used to confirm the structure of ligand L4 and complex C2. In addition, L1–4 and C1–3 were tested for their antibacterial effects against Escherichia coli and Staphylococcus aureus. Among the compounds, L2 demonstrated the most potent inhibition of both bacteria, exhibiting the lowest values for minimum inhibitory concentration (CMI) and minimum bactericidal concentration (CMB) (CMI = 0.16, CMB = 0.31 against E. coli, and CMI = CMB = 0.16 against S. aureus). Additionally, L2 produced the largest inhibition zones with diameters of 15.5 ± 0.15 against E. coli and 14.5 ± 0.04 against S. aureus. Furthermore, the antiviral efficacy of L1, L2, L4, C1, C2, and C3 against RNA viruses was assessed. C2 and C3 exhibited the most potent antiviral activity among the tested compounds.

Section: Introductionmentioning

confidence: 99%

New Schiff bases and their vanadium complexes: Synthesis, characterization, and biological assessment for antibacterial and antiviral action

Khaldoune,

Hasnaoui,

Rafya

et al. 2024

Mechanochemical synthesis and catalysis of dinuclear Cu (II) complexes in C–S coupling

Guo,

Fei,

Hao

et al. 2024

This study introduces a mechanochemical approach for synthesizing dinuclear Cu (II) complexes and applying them directly in C–S coupling reactions, offering a sustainable alternative to traditional solvent‐based syntheses. The mechanochemical method, recognized for its environmental advantages and efficiency, was employed to synthesize the Cu (II) complex [CuL(μ‐Cl)Cl2] (I) and the metal–organic salt 2L.2[CuCl4]2− (II), thereby minimizing solvent use and waste production. The synthesized complex I exhibited superior catalytic activity in C–S coupling, achieving a 96% yield within 20 min with methanol serving as a grinding medium. The mechanochemical process was further refined and confirmed for its environmental sustainability, with an E‐factor of 0.460 and an EcoScale score of 78. This synthetic method not only shortens reaction times and reduces solvent use but also streamlines the operational procedure, providing a more environmentally benign and economically viable route for C–S coupling. The research highlights the potential of mechanochemistry in simplifying synthetic processes and enhancing their sustainability, paving the way for future advancements in green synthetic strategies.

Computer‐Aided Investigation of Anticancer Properties of New Mixed‐Ligand Cu (II) Complexes of an Unsymmetrical Schiff Base Ligand by ADMET and Molecular Docking: Comparison With Chemical Drugs and Curcumin

Behzad,

Ghasemi,

Dusek

et al. 2024

A series of new mixed‐ligand Cu (II) complexes, that is, [Cu (SB)(py)]ClO4 (1), [Cu (SB)(bpy)]ClO4 (2), and [Cu (SB)(phen)]ClO4 (3), were synthesized and characterized. In these complexes, SB represents a new unsymmetrical Schiff base ligand that was formed from 1:1 condensation of 3‐nitrosalicylaldehyde with ethylenediamine. Single‐crystal X‐ray crystallography (SCXRC) was used to determine the crystal structure of (1). Molecular docking and ADMET tools were used to examine the anticancer potential of the synthesized complexes on the proteins of human colorectal (HCT116) (PDB ID: 3ruk), lung (A549) (PDB ID: 4zxt), and breast (MCF7) (PDB ID: 4zvm) cancerous cells. Three types of chemical drugs, that is, 5‐fluorouracil for breast cancer, capecitabine for human colorectal cancer, etoposide for lung cancer, and one medicinal plant, turmeric (curcumin), were also examined. The results of molecular docking showed that complex (3) had the best performance. According to the comparative outcomes of the in silico ADMET evaluations, the complexes and the SB ligand may belong to the category of drug‐like compounds.