An eco-friendly approach was used to fabricate zinc oxide nanoparticles (ZnO NPs) using thyme, Thymus vulgaris L., leaf extract. The produced ZnO nanoparticles were characterized by XRD and SEM analysis. The ZnO NPs showed remarkable adsorption efficiency for tetracycline (TC) from water systems, with a maximum removal rate of 95% under optimal conditions (10 ppm, 0.10 g of ZnO NPs, pH 8.5, and 30 min at 25 °C). The adsorption kinetics followed the pseudo-2nd-order model, and the adsorption process fitted the Temkin isotherm model. The process was spontaneous, endothermic, and primarily chemisorptive. Quantum chemistry calculations, utilizing electrostatic potential maps and HOMO-LUMO gap analysis, have confirmed the stability of the TC clusters. This study suggests that green synthesis using plant extracts presents an opportunity to generate nanoparticles with properties suitable for real-world applications.

We report the synthesis of two novel halogenated nitro-arylhimachalene derivatives: 2-bromo-3,5,5,9-tetramethyl-1-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene (bromo-nitro-arylhimachalene) and 2-chloro-3,5,5,9-tetramethyl-1,4-dinitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene (chloro-dinitro-arylhimachalene). These compounds were derived from arylhimachalene, an important sesquiterpene component of Atlas cedar essential oil, via a two-step halogenation and nitration process. Characterization was performed using ¹H and ¹³C NMR spectrometry, complemented by X-ray structural analysis. Quantum chemical calculations employing density functional theory (DFT) with the Becke3-Lee-Yang-parr (B3LYP) functional and a 6-31++G(d,p) basis set were conducted. The optimized geometries of the synthesized compounds were consistent with X-ray structure data. Frontier molecular orbitals and molecular electrostatic potential (MEP) profiles were identified and discussed. DFT reactivity indices provided insights into the compounds’ behaviors. Moreover, Hirshfeld surface and 2D fingerprint analyses revealed significant intermolecular interactions within the crystal structures, predominantly H–H and H–O contacts. Molecular docking studies demonstrate strong binding affinities of the synthesized compounds to the active site of protein 7B2W, suggesting potential therapeutic applications against various isolated smooth muscles and neurotransmitters.

Ca ₈ (HPO ₄ ) ₂ (PO ₄ ) ₄ ·5H ₂ O, (OCP), has been successfully synthesized via a wet chemical precipitation method.

Background/Objectives: Metal-based coordination compounds are attracting attention in medicinal inorganic chemistry because changes in the metal centre can influence their physicochemical properties and biological responses. This study aimed to evaluate two isostructural ammonium-M(II) hydrogenophosphite hydrates, (NH₄)₂[Mg(H₂O)₆]₃(HPO₃)₄ (complex 1) and (NH₄)₂[Co(H₂O)₆]₃(HPO₃)₄ (complex 2), as bioactive systems with potential anticancer and anti-inflammatory properties. Methods: The complexes were synthesized and characterized by X-ray powder diffraction (XRPD), Fourier-transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), density functional theory (DFT) calculations, and Hirshfeld surface analysis. Their cytotoxic activity was evaluated against B16-F10, HT29, HepG2, and HL-60 tumour cell lines. For complex 2, apoptosis, cell-cycle distribution, and mitochondrial membrane potential were analysed by flow cytometry. Nitric oxide production was measured in LPS-stimulated RAW 264.7 macrophages. Results: Complex 2 showed the highest cytotoxic activity, particularly against HL-60 leukaemia cells (IC₅₀ = 36.98 μg/mL), whereas complex 1 displayed weaker activity. Complex 2 increased apoptotic cell populations, altered cell-cycle distribution, and induced mitochondrial membrane depolarization in HL-60 cells. Both complexes reduced nitric oxide production, with complex 2 showing the strongest effect (IC₅₀ NO = 22.46 μg/mL), exceeding that of diclofenac under the experimental conditions, while complex 1 showed comparable activity to the reference drug. DFT descriptors indicated higher electronic reactivity for complex 2. Conclusions: Replacement of Mg(II) by Co(II) enhances the biological activity of this hydrogenophosphite framework. Complex 2 combines cytotoxic activity against HL-60 cells with apoptosis-associated mitochondrial dysfunction and NO-inhibitory activity in activated macrophages, supporting hydrogenophosphite-based metal complexes as bioactive coordination compounds with potential as multifunctional agents.