To obtain biologically active species, a series of decavanadates (Hpbg)₄[H₂V₁₀O₂₈]·6H₂O (1) (Htbg)₄[H₂V₁₀O₂₈]·6H₂O; (2) (Hgnd)₂(Hgnu)₄[V₁₀O₂₈]; (3) (Hgnu)₆[V₁₀O₂₈]·2H₂O; and (4) (pbg = 1-phenyl biguanide, tbg = 1-(o-tolyl)biguanide, gnd = guanidine, and gnu = guanylurea) were synthesized and characterized by several spectroscopic techniques (IR, UV-Vis, and EPR) as well as by single crystal X-ray diffraction. Compound (1) crystallizes in space group P-1 while (3) and (4) adopt the same centrosymmetric space group P21/n. The unusual signal identified by EPR spectroscopy was assigned to a charge-transfer π(O)→d(V) process. Both stability in solution and reactivity towards reactive oxygen species (O₂⁻ and OH·) were screened through EPR signal modification. All compounds inhibited the development of Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, and Enterococcus faecalis bacterial strains in a planktonic state at a micromolar level, the most active being compound (3). However, the experiments conducted at a minimal inhibitory concentration (MIC) indicated that the compounds do not disrupt the biofilm produced by these bacterial strains. The cytotoxicity assayed against A375 human melanoma cells and BJ human fibroblasts by testing the viability, lactate dehydrogenase, and nitric oxide levels indicated compound (1) as the most active in tumor cells.

To improve their biological activity, complexes [Cu(bipy)(dmtp)₂(OH₂)](ClO₄)₂·dmtp (1) and [Cu(phen)(dmtp)₂(OH₂)](ClO₄)₂·dmtp (2) (bipy 2,2′-bipyridine, phen: 1,10-phenantroline, and dmtp: 5,7-dimethyl-1,2,4-triazolo [1,5-a]pyrimidine) were included in β-cyclodextrins (β-CD). During the inclusion, the co-crystalized dmtp molecule was lost, and UV-Vis spectra together with the docking studies indicated the synthesis of new materials with 1:1 and 1:2 molar ratios between complexes and β-CD. The association between Cu(II) compounds and β-CD has been proven by the identification of the components’ patterns in the IR spectra and powder XRD diffractograms, while solid-state UV-Vis and EPR spectra analysis highlighted a slight modification of the square-pyramidal stereochemistry around Cu(II) in comparison with precursors. The inclusion species are stable in solution and exhibit the ability to scavenge or trap ROS species (O₂·⁻ and HO·) as indicated by the EPR experiments. Moreover, the two inclusion species exhibit anti-proliferative activity against murine melanoma B16 cells, which has been more significant for (2)@β-CD in comparison with (2). This behavior is associated with a cell cycle arrest in the G0/G1 phase. Compared with precursors, (1a)@β-CD and (2a)@β-CD exhibit 17 and 26 times more intense activity against planktonic Escherichia coli, respectively, while (2a)@β-CD is 3 times more active against the Staphylococcus aureus strain.

Curcumin (CU, turmeric), a polyphenolic phytochemical that is largely used as a food spice, has benefits for human health, which have led to increased interest in its therapeutic applications and its analysis from different matrices. The two guaiacol moieties of CU are responsible for its antioxidant properties and allow for its voltammetric quantification. Cyclic and differential pulse voltammetry (DPV) investigations at a single-use pencil graphite electrode (PGE) emphasized complex pH-dependent electrode processes, involving an equal number of protons and electrons. Theoretical calculations predicted a folded geometry for the β-diketone CU conformers, which interact with the PGE surface, exposing the electroactive moieties of only one aromatic ring. The Gibbs energy variations of the structures involved in CU electro-oxidation and the theoretical electrochemical potential values were calculated. CU’s DPV cathodic peak intensity recorded at an HB-type PGE in 0.05 mol × L⁻¹ H₂SO₄ varied linearly in the range 5.00 × 10⁻⁸–5.00 × 10⁻⁶ mol × L⁻¹ CU. The method’s detection and quantification limits were 2.12 × 10⁻⁸ mol × L⁻¹ and 6.42 × 10⁻⁸ mol × L⁻¹, respectively. The practical applicability of the developed method, successfully tested by CU assessment in dietary supplements, provided a recovery of 99.28 ± 2.04%.

Polychlorinated dibenzo-p-dioxins (PCDD) are persistent organic pollutants which result as byproducts in industrial or combustion processes and induce toxicity in both wildlife and humans. In this study, all seven PCDD, tetrachlorinated dibenzo-p-dioxins (TCDD), pentachlorinated dibenzo-p-dioxins (P5CDD), hexachlorinated dibenzo-p-dioxins (H6CDD), heptachlorinated dibenzo-p-dioxins (H7CDD), and octachlorinated dibenzo-p-dioxins (OCDD) were studied in interaction with two cyclodextrins, β-CD and γ-CD, resulting in a total of 40 host–guest complexes. The flexibility of the cyclodextrins was given by the number of glucose units, and the placement of the chlorine groups on the dioxins structure accounted for the different complex formed. Various geometries of interaction obtained by guided docking were studied, and the complexation and binding energy were calculated in the frame of MM+ and OPLS force fields. The results show that the recognition of the PCDD pollutants by the CD may be possible through the formation of PCDD:CD inclusion complexes. This recognition is based on the formation of Coulombic interactions between the chlorine atom of the PCDD and the primary and secondary hydroxyl groups of the CD and van der Waals interaction of the CD hydrophobic cavity with PCDD aromatic structures. Both MM+ and OPLS calculus resulted in close values for the complexation and binding energies. Molecular mechanics calculations offer a proper insight into the molecular recognition process between the PCDD compounds and CD molecules, proved by a good description of the C-H···O bonds formed between the guest and host molecules. It was shown for the first time that CD may efficiently trap PCCDs, opening the way for their tremendous potential use in environmental remediation.