Synthesis,characterization and biological screening studies of mixed ligand complexes using flavonoids as precursors

Flavonoids are a group of plant phenolics that provide various health benefits through cell signalling pathways and antioxidant effects. In the present study, a new series of mixed ligand complexes of Co(II), Ni(II), Cu(II) and Zn(II) were synthesized by incorporating curcumin and quercetin flavonoid precursors. The structural features of the synthesized complexes were explored using elemental analysis, thermogravimetric analysis, UV–visible, infrared, NMR, mass and electron paramagnetic resonance spectral analyses and conductivity measurements. These data support an octahedral geometry of the synthesized complexes. In silico biological activity score for the ligand was predicted using PASS online software. ADMET properties were studied using VLS3D online software. Anti‐inflammatory and antioxidant activities were experimentally validated which prove that theoretical predictions are in agreement with the experimental results. Interestingly the synthesized complexes interact with calf thymus DNA through groove binding mode. Moreover, they have good potential to cleave pUC19 DNA. Minimum inhibitory concentration values of the synthesized complexes reveal that they have better antimicrobial efficacy than the ligands.     

Adsorption of methylene blue onto jute fiber carbon: kinetics and equilibrium studies

Jute fiber obtained from the stem of a plant was used to prepare activated carbon using phosphoric acid. Feasibility of employing this jute fiber activated carbon (JFC) for the removal of Methylene blue (MB) from aqueous solution was investigated. The adsorption of MB on JFC has found to dependent on contact time, MB concentration and pH. Experimental result follows Langmuir isotherm model and the capacity was found to be 225.64 mg/g. The optimum pH for the MB removal was found to be 5-10. The kinetic data obtained at different concentrations have been analyzed using a pseudo-first-order, pseudo-second-order equation, intraparticle diffusion and Elovich equation. Among the kinetic models studied, the intraparticle diffusion was the best applicable model to describe the adsorption of MB onto JFC.     

Molecular dynamics simulations of pregelification mixtures for the production of imprinted xerogels

A series of molecular dynamics (MD) simulations of different pregelification mixtures representing intermediate stages of the sol-gel process were set up to gain insight into the molecular imprinting process in xerogels, namely, to assess the template-gel affinity and template self-aggregation. The physical plausibility of the parametrization was checked, confirming the reliability of the simulations. The simulated mixtures differed in the water/methanol ratio (1:3, 5:3, and 5:1) and in the absence/presence of an organic functional group (phenylaminopropyl-) in the silicate species. The simulation results, expressed mainly by the radial distribution functions and respective coordination numbers, showed that the affinity of the template molecule, damascenone (a hydrophobic species), for the gel backbone would not be attained without the tested functional group, phenylaminopropyl-. The affinity, related to the capability to trap the template within the gel network, was derived mostly from the hydrophobic interaction. It was also inferred from MD simulations that lower water contents (methanol-richer mixtures) would facilitate a better dispersion of both the functional group and the template within the final gel, therefore favoring the imprinting process. From the experimental counterparts of the simulated mixtures, a series of imprinted and nonimprinted xerogels were obtained. There was only one xerogel exhibiting the imprinting effect, namely, the one containing the organic group obtained at the lower water/methanol ratio (1:3), in agreement with predictions from the MD simulations. Such congruence demonstrates the ability of MD simulations to provide information regarding the fine aspects of molecular interactions in pregelification mixtures for imprinting.     

Photodegradation of a textile dye catalyzed by sol–gel derived nanocrystalline TiO2 via ultrasonic irradiation

Nanocrstalline pure anatase titania were prepared by sol–gel process at room temperature followed by ultrasonication (Ti–US). The photocatalytic activity of Ti–US has been evaluated by the degradation of textile dye, Methylene Blue in presence and absence of common inorganic salts (NO₃⁻, C₂O₄²⁻, SO₄²⁻, citrate). It was observed that, in presence of anions, the degradation of the dye increases significantly. The influence of the presence of H₂O₂ on the degradation rate was studied. The dependence of photodegradation of the dye rates on various parameters such as dye concentration, photocatalyst concentration and pH were also investigated. The photodegradation rate follows first order kinetics. H₂O₂ and UV light have a negligible effect in absence of Ti–US catalyst. The relative photonic efficiency of the system is reported using phenol as a standard organic compound.     

Development and application of water-compatible molecularly imprinted polymers for the selective extraction of carbamazepine from environmental waters

Analytical and Bioanalytical Chemistry - A molecularly imprinted polymer (MIP) was designed in order to allow the selective solid-phase extraction of carbamazepine (CBZ), an anticonvulsant and...