Investigation on molecular and biomolecular spectroscopy of the novel 2BCA molecule to analyse its biological activities and binding interaction with nipah viral protein.

The molecule of 2-Biphenyl Carboxylic Acid (2BCA), which contains peculiar features, was explored making use of density functional theory (DFT) and experimental approaches in the area of quantum computational research. The optimised structure, atomic charges, vibrational frequencies, electrical properties, electrostatic potential surface (ESP), natural bond orbital analysis and potential energy surface (PES) were obtained applying the B3LYP approach with the 6-311++ G (d,p) basis set..

Comparative Study on the Removal Efficiency of Clomazone and Amitriptyline via Adsorption and Photocatalysis in Aqueous Media: Kinetic Models and Toxicity Assessment.

This study aimed to compare the effectiveness of adsorption and photocatalysis techniques at removing the herbicide clomazone (CLO) and the antidepressant known as amitriptyline (AMI) from water. This study employed kinetic models to analyze the removal processes and assess the potential toxicity of the treated water. The structure and morphology of the prepared multi-walled carbon nanotubes were characterized as adsorbents by transmission electron microscopy, X-ray diffraction, Fourier transform infrared techniques, and Raman spectroscopy.

UHPLC-Triple-TOF-MS Characterization, Antioxidant, Antimicrobial and Antiproliferative Activity of Raspberry ( L.) Seed Extracts.

The primary aim of this experiment was to investigate the bioactivity potential and polyphenolic profile of defatted raspberry seeds (DRS) extracts from three varieties (Willamette, Meeker, and Polka) using the in vitro tests HPLC-DAD and UHPLC-Triple-TOF-MS. Extracts were obtained using ultrasound-assisted extraction (UAE) or hydrolysis. The antioxidant activity of the extracts was tested using 1,1-diphenyl-2-picrylhydrazyl (DPPH), 2,2'-azinobis-(3-ethylbenzothiazoline-6-sulfonic) cation (ABTS), and ferric reducing antioxidant power (FRAP) assays.

Rapid Removal of Organic Pollutants from Aqueous Systems under Solar Irradiation Using ZrO/FeO Nanoparticles.

Pure water scarcity is an emerging, all-around problem that globally affects both the life quality and the world's economy. Heterogeneous photocatalysis under solar irradiation is a promising technique for the organic pollutants (e.g.

UV-induction of photolytic and photocatalytic degradation of fumonisins in water: reaction kinetics and toxicity.

Although fumonisins are toxic and carcinogenic mold products that contaminate feed, food, and water, their photodegradation has not yet been reported. In this work, the efficiency of photolysis (UV, UV/HO, and UV/[Formula: see text]) and photocatalysis (TiO (Degussa P25/Wackherr) and ZnO) for the degradation of fumonisins in an aqueous medium were investigated. In the case of fumonisin B (FB) optimal conditions in terms of pH, the initial concentrations of HO/[Formula: see text] for UV, UV/HO, and UV/[Formula: see text] treatments were investigated.

Environmental Photocatalytic Degradation of Antidepressants with Solar Radiation: Kinetics, Mineralization, and Toxicity.

This work is focused on the kinetics, mineralization, and toxicological assessments of the antidepressant drug amitriptyline hydrochloride (AMI) in UV or solar illuminated aqueous suspensions of ZnO, TiO Degussa P25, and TiO Hombikat. ZnO was proven to be the most effective photocatalyst, and it was used for all further experiments under solar irradiation. The highest reaction rate was observed at 1.

Experimental and computational study of hydrolysis and photolysis of antibiotic ceftriaxone: Degradation kinetics, pathways, and toxicity.

In this work, we have experimentally and computationally investigated the process of hydrolysis and photolysis of cephalosporin antibiotics with ceftriaxone (CEF) as a model compound. The CEF hydrolysis was investigated in ultrapure and natural water, at 25 ± 1 °C and 4 ± 1 °C in the dark. It was found that CEF after 100 and 900 days at 25 ± 1°C and 4 ± 1 °C, respectively practically completely removed from ultrapure water.

Removal of Emerging Pollutants from Water Using Environmentally Friendly Processes: Photocatalysts Preparation, Characterization, Intermediates Identification and Toxicity Assessment.

Pharmaceuticals and pesticides are emerging contaminants problematic in the aquatic environment because of their adverse effects on aquatic life and humans. In order to remove them from water, photocatalysis is one of the most modern technologies to be used. First, newly synthesized photocatalysts were successfully prepared using a sol-gel method and characterized by different techniques (XRD, FTIR, UV/Vis, BET and SEM/EDX).

Potential of TiO with Various Au Nanoparticles for Catalyzing Mesotrione Removal from Wastewaters under Sunlight.

Nowadays, great focus is given to the contamination of surface and groundwater because of the extensive usage of pesticides in agriculture. The improvements of commercial catalyst TiO activity using different Au nanoparticles were investigated for mesotrione photocatalytic degradation under simulated sunlight. The selected system was 2.

Kinetics, mechanism and toxicity of intermediates of solar light induced photocatalytic degradation of pindolol: Experimental and computational modeling approach.

In this work, we have investigated the stability of pindolol (PIN), a non-selective β-blocker detected in the river and wastewater of hospitals, in water solution under solar irradiation. Further, detailed insights into the stability of PIN were obtained by the density functional theory (DFT) calculations and molecular dynamics simulations. The kinetics of PIN photocatalytic degradation and mineralization has been studied using four commercial photocatalysts ZnO and TiO (P25, Hombikat, and Wackherr).

Enhancement of nano titanium dioxide coatings by fullerene and polyhydroxy fullerene in the photocatalytic degradation of the herbicide mesotrione.

The surface modification of commercial TiO Hombikat (TiO) using nanoparticles of fullerene C with tetrahydrofuran (THF-nC), as well as fullerenol C(OH) nanoparticles (FNP) was investigated in this study. Characterization of THF-nC, FNP, TiO, TiO/THF-nC, and TiO/FNP was studied by using DES, ELS, TEM, SEM, DRS and BET measurements and their photoactivity has been examined on the mesotrione degradation under simulated sunlight. It was found that FNP in self-assembled nanocomposite TiO/FNP increased negatively charge, as well as catalytic surface of TiO.

Photocatalytic degradation of 4-amino-6-chlorobenzene-1,3-disulfonamide stable hydrolysis product of hydrochlorothiazide: Detection of intermediates and their toxicity.

In this work we have investigated in details the process of degradation of the 4-amino-6-chlorobenzene-1,3-disulfonamide (ABSA), stable hydrolysis product of frequently used pharmaceutical hydrochlorothiazide (HCTZ), as one of the most ubiquitous contaminants in the sewage water. The study encompassed investigation of degradation by hydrolysis, photolysis, and photocatalysis employing commercially available TiO Degussa P25 catalyst. The process of direct photolysis and photocatalytic degradation were investigated under different type of lights.

Theoretical investigation of loratadine reactivity in order to understand its degradation properties: DFT and MD study.

Antihistamines are frequently used pharmaceuticals that treat the symptoms of allergic reactions. Loratadine (LOR) is an active component of the second generation of selective antihistaminic pharmaceutical usually known as Claritin. Frequent usage of this type of pharmaceuticals imposes the need for understanding their fundamental reactive properties.

Efficient removal of sulcotrione and its formulated compound Tangenta® in aqueous TiO2 suspension: Stability, photoproducts assessment and toxicity.

The photocatalytic degradation of the herbicide sulcotrione (0.05 mM) and its formulated compound Tangenta® in aqueous suspensions of TiO2 Degussa P25 was examined as a function of the different operational parameters. The optimum of the catalyst loading was found to be 2.

Thermochromism, stability and thermodynamics of cobalt(II) complexes in newly synthesized nitrate based ionic liquid and its photostability.

In this work a 1-(2-hydroxyethyl)-3-methylimidazolium nitrate ionic liquid, [HO(CH2)2mim]NO3, has been synthesized in order to serve as a new thermochromic material upon addition of cobalt(II) ions. Spectrophotometric measurements of a series of cobalt(II) nitrate and cobalt(II) chloride solutions in [HO(CH2)2mim]NO3 at 298.15, 308.

Incidence of deoxynivalenol in Serbian wheat and barley.

One hundred thirty-nine small-grain cereal (wheat and barley) samples collected during the 2010 harvest in Serbia were tested for deoxynivalenol (DON) contamination. Samples were classified into four different groups and then analyzed by analytical methods based on cleanup by solid-phase extraction and detection by liquid chromatography after the validation. Limits of detection of DON were 18 and 22 μg/kg for wheat and barley, respectively, and limits of quantification were 60 and 73 μg/kg for wheat and barley, respectively.

Toxicity assessment of metoprolol and its photodegradation mixtures obtained by using different type of TiO2 catalysts in the mammalian cell lines.

Toxicity of metoprolol (MET) alone and in mixtures with its photocatalytic degradation intermediates obtained by using TiO2 Wackherr and Degussa P25 under UV irradiation in the presence of O2 was evaluated in vitro in a panel of three histologically different cell lines: rat hepatoma (H-4-II-E), human colon adenocarcinoma (HT-29) and human fetal lung (MRC-5). Both catalysts promoted a time-dependent increase in the toxicity of the photodegradation products, and those obtained using Degussa P25 photocatalyst were more toxic. The most pronounced and selective toxic action of MET and products of its photodegradation was observed in the hepatic cell line.

Photocatalytic degradation of the herbicide clomazone in natural water using TiO2: kinetics, mechanism, and toxicity of degradation products.

The photocatalytic degradation of the herbicide clomazone (0.05mM) in aqueous suspensions of TiO2 Degussa P25 was examined as a function of the different operational parameters. The optimum concentration of the catalyst was found to be 0.

Co-occurrence of fumonisins and deoxynivalenol in wheat and maize harvested in Serbia.

A survey was undertaken to determine total fumonisins (FUMs) and deoxynivalenol (DON) in wheat and maize. Out of 75 wheat samples, 50.7% contained FUMs in the span from 27 to 614 ng/g, while 65.

Spectroscopic monitoring of photocatalytic degradation of the insecticide acetamiprid and its degradation product 6-chloronicotinic acid on TiO₂ catalyst.

Two spectroscopic methods, (1)H NMR and FTIR, were developed for the monitoring of the photocatalytic degradation of acetamiprid, a widely used pyridine-based neonicotinoid insecticide, in UV-irradiated aqueous suspensions of O(2)/TiO(2). The (1)H NMR method allowed also the identification of the intermediates such as 6-chloronicotinic and formic acids, as well as separate monitoring of the kinetics of degradation of acyclic and aromatic moieties based on the different chemical shifts of the protons belonging to the methyl group of the acyclic and selected proton of the heterocyclic aromatic moiety. The FTIR procedure enabled the monitoring of the kinetics of degradation of the cyano group of the compound.

Photocatalytic degradation of metoprolol tartrate in suspensions of two TiO2-based photocatalysts with different surface area. Identification of intermediates and proposal of degradation pathways.

This study investigates the efficiency of the photocatalytic degradation of metoprolol tartrate (MET), a widely used β(1)-blocker, in TiO(2) suspensions of Wackherr's "Oxyde de titane standard" and Degussa P25. The study encompasses transformation kinetics and efficiency, identification of intermediates and reaction pathways. In the investigated range of initial concentrations (0.

Degradation of thiacloprid in aqueous solution by UV and UV/H2O2 treatments.

Although some studies concerning flash photolysis and photocatalytic ozonation of thiacloprid have already been published, no complete investigation and explanation of the effects of thiacloprid photodegradation under the conditions of UV and UV/H(2)O(2) (high-pressure mercury lamp and H(2)O(2)) have been reported yet. The photochemical degradation of thiacloprid (0.32 mM) was studied under a variety of solution conditions, by varying the initial concentrations of H(2)O(2) from 0 to 162 mM and the pH from 2.

Photocatalytic degradation of mecoprop and clopyralid in aqueous suspensions of nanostructured N-doped TiO2.

The work describes a study of the oxidation power of N-doped and undoped anatase TiO(2), as well as TiO(2) Degussa P25 suspensions for photocatalytic degradation of the herbicides RS-2-(4-chloro-o-tolyloxy)propionic acid (mecoprop) and 3,6-dichloro-pyridine-2-carboxylic acid (clopyralid) using visible and UV light. Undoped nanostructured TiO(2) powder in the form of anatase was prepared by a sol-gel route. The synthesized TiO(2), as well as TiO(2) Degussa P25 powder, were modified with urea to introduce nitrogen into the structure.

Photocatalytic degradation of selected herbicides in aqueous suspensions of doped titania under visible light irradiation.

The aim of this work was to study the efficiency of Fe- and N-doped titania suspensions in the photocatalytic degradation of the herbicides RS-2-(4-chloro-o-tolyloxy)propionic acid (mecoprop, MCPP), (4-chloro-2-methylphenoxy)acetic acid (MCPA), and 3,6-dichloropyridine-2-carboxylic acid (clopyralid, CP) under the visible light (lambda > or = 400 nm) irradiation. The obtained results were compared with those of the corresponding undoped TiO(2) (rutile/anatase) and of the most frequently used TiO(2) Degussa P25. Computational modeling procedures were used to optimize geometry and molecular electrostatic potentials of MCPP, MCPA and CP and discuss the obtained results.