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In the current study, we introduced a new water‐soluble polyphosphazene containing hydroxyl groups, poly(propyleneglycol)phosphazene (PPGP). The PPGP is converted to PPGP‐TiO2 cross‐linked polymer via hydrothermal reaction with Ti(OBu)4. The properties of the obtained polymers were assessed by 1H‐NMR, 31P‐NMR, Fourier transform infrared spectroscopy (FTIR) and X‐ray diffraction (XRD) spectroscopic methods, thermal techniques (DSC‐TGA), FESEM–EDX investigations, cyclic voltammetry (CV) and Zeta potential measurements. In order to predict PPGP‐TiO2 cross‐linked polymer structure and obtain HOMO–LUMO maps and COMSO sigma profile, quantum calculations were used by DMol3 module based on Dispersion‐corrected density functional theory (DFT‐D) in Materials Studio Software2017. As a common bone substitute material, hydroxyapatite (HAp) was prepared using a modified method and closely characterized by appropriate analysis. The PPGP cytotoxicity was examined using C2C12 and L929 cell lines and Escherichia coli. The C2C12 differentiation using PPGP (as media supplement) was quantified by alkaline phosphatase activity assay. The biocompatibility of PPGP‐TiO2 was compared with HAp using mentioned cell lines and acute inflammatory testing. The results demonstrated that cell proliferation and osteoblastic differentiation increased in presence of PPGP. Both in vitro and in vivo evidence indicated that the novel scaffold had significant viability, exhibiting notable adaptability with its surrounding living tissue. [ABSTRACT FROM AUTHOR]

Four new mononuclear copper(II) complexes with methyl acetoacetate and benzoylacetone in the presence of 1,10-phenanthroline and 2,2′-bipyridine were synthesized and characterized by elemental analyses, FT-IR, and UV-Vis spectroscopy. The molecular structures of complexes [Cu(MAA)(bpy)(ClO4)] (1a), [Cu(bzac)(bpy)]ClO4 (2a), [Cu(MAA)(phen)(ClO4)] (1b) and [Cu(bzac)(phen)(ClO4)] (2b) were determined by single crystal X-ray diffraction technique. 1a, 1b, and 2b are five coordinate with a distorted square pyramidal geometry and the structure of 2a consists of isolated [Cu(bzac)(bpy)]+ cations and perchlorate counter anions. The electrochemical studies of copper complexes in acetonitrile solution showed that CuII/CuI reduction processes are electrochemically irreversible. Cytotoxic activity of complexes was screened, including an MTT assay against gastric cancer cell line (MKN-45). The four Cu(II) complexes exhibited lethal effects against MKN-45 cell lines and the half maximal inhibitory concentration (IC50) values obtained were much lower in comparison with 5-fluorouracil. In addition, MTT and migration studies revealed that benzoylacetone complexes are more active than complexes of methyl acetoacetate against the MKN-45 cancer cell lines. Docking simulations of Cu(II) complexes on DNA revealed that the most stable adducts with DNA bind in the minor groove. All complexes display a binding specificity to the A/T rich regions. [ABSTRACT FROM AUTHOR]

[Display omitted] • BiOBr@Kaol nanocomposite photocatalysts were synthesized by co-precipitation method. • The BiOBr@Kaol nanocomposites were effective for photodegradation of RhB toxic dye under sunlight irradiation. • The best degradation performance (∼100%) was obtained by nanocomposite. • A prospective mechanism of RhB degradation by BiOBr@0.4Kaol nanocomposite was designed. This study reported the synthesis of a new eco-friendly photocatalyst nanocomposite based on kaolinite clay and bismuth oxybromide (BiOBr@Kaolinite) using a facile co-precipitation method in acidic medium. The prepared nanocomposite was characterized using several techniques such as X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), scanning microscopy electron (SEM), Transmission electron microscope (TEM), Energy-dispersive X-ray spectroscopy (EDX), UV–Vis diffuse reflectance spectra (DRS), and X-ray photoelectron spectroscopy (XPS). These techniques were used to determine the crystal phase, functional groups, morphology, elementary composition, chemical states, optical properties, and bad gap energy of as synthesized, respectively. The characterized materials were then applied for rapid photodegradation of Rhodamine B dye (RhB), indicating its effective use for the degradation of toxic organic pollutants under sunlight irradiation. The photocatalytic activity study showed that RhB dye (10 mg/L) was degraded within 30 min under sunlight irradiation. The degradation mechanism of RhB and the photocatalytic stability study of the nanocomposite BiOBr@0.4Kaol showed that, the high photocatalytic activity could be attributed to the charge transfer from kaolinite to BiOBr nanoparticles, which prevented the rapid recombination of the electron-hole pair induced during the photocatalytic process. Moreover, MD and DFT-D stimulations and adsorption calculations based on Monte Carlo were applied in this study. This study led to the development of an effective and environmentally friendly photocatalyst nanocomposite for the degradation of toxic organic pollutants in wastewater, highlighting its potential application in water treatment and depollution processes. [ABSTRACT FROM AUTHOR]