Spectroscopic and Mechanical Properties of a New Generation of Bulk Fill Composites.

The aims of this study were to evaluate the degree of conversion and the microhardness properties of five bulk fill resin composites; in addition, the performance of two curing lamps, used for composites polymerization, was also analyzed. The following five resin-based bulk fill composites were tested: SureFil SDR®, Fill Up!™, Filtek™, SonicFill™, and SonicFill2™. Samples of 4 mm in thickness were prepared using Teflon molds filled in one increment and light-polymerized using two LED power units.

Mutagenic properties of linuron and chlorbromuron evaluated by means of cytogenetic biomarkers in mammalian cell lines.

Agricultural practices are usually supported by several chemical substances, such as herbicides. Linuron and chlorbromuron are phenylurea herbicides largely used to protect crops from weeds, blocking photosynthesis by inhibition of the photosystem II complex. The former, also commercially known as lorox or afalon, is selectively used to protect bean and French bean plants, fennels, and celeriacs; the second, commercially known as maloran, is selectively used for carrots, peas, potatoes, soy sprouts, and sunflowers.

Study of oral cavity lesions by infrared spectroscopy.

Fourier transform infrared (FTIR) microspectroscopy is considered a useful tool in the biomedical field, for analysing in situ and at cellular level, very small areas of tissues and cells, with minimal sample preparation and without the use of stains or probes. This spectroscopic technique has been successfully applied to analyse biological samples from patients affected by tumoral pathologies, with particular attention to oral cavity lesions. In this study, we describe the application of FTIR microspectroscopy to characterize and discriminate the most recurrent benign and malignant diseases of oral cavity compartment.

Vibrational mapping of sinonasal lesions by Fourier transform infrared imaging spectroscopy.

Fourier transform infrared imaging (FTIRI) is a powerful tool for analyzing biochemical changes in tumoral tissues. The head and neck region is characterized by a great variety of lesions, with different degrees of malignancy, which are often difficult to diagnose. Schneiderian papillomas are sinonasal benign neoplasms arising from the Schneiderian mucosa; they can evolve into malignant tumoral lesions (squamous cell carcinoma).

Calorimetric evidence of interaction of brominated flame retardants with membrane model.

The presence of polybrominated flame retardants in the environment seems to be increasing in the past decade. Considering the toxic effects of these pollutants, it is important evaluating the potential interaction with biological membranes for a risk assessment. In this study low and high brominated biphenyls and biphenyl ethers were used to investigate their interaction with biological membrane models constituted by liposomes, using differential scanning calorimetry (DSC) technique.

Theoretical approach to the innovative mutation of naphthalene 1,2-dioxygenase: a molecular dynamics and docking study.

Polycyclic aromatic hydrocarbons are a family of ubiquitous pollutants whose environmental behavior has been widely studied. Different bacterial species are able to decompose hydrocarbons by using them as a food source. One of the best-studied enzymes is naphthalene 1,2-dioxygenase (NDO).

In silico bioremediation of polycyclic aromatic hydrocarbon: a frontier in environmental chemistry.

In recent years, the number of studies in the field of bioremediation has been growing steadily. Although a large number of studies provide information that is highly detailed and offer great amounts of knowledge on a given subject, the downside is that the hunt for more information requires the combined efforts of researchers from many areas, which are becoming increasingly difficult to attain. In this review, we present an overview of recent work investigating enzyme degradation of polycyclic aromatic hydrocarbons.

Calorimetric evaluation of interaction and absorption of polychlorinated biphenyls by biomembrane models.

Polychlorinated biphenyls (PCBs) are organic pollutants with lipophilic properties, due to their persistence, they are present in environment at potentially dangerous concentrations for humans health. In this work we investigated the interaction and absorption of 2,4,4'-trichlorobiphenyl (PCB 28), 2,3,3',4,4'-pentachlorobiphenyl (PCB 105) and 2,3,3',4,4',5,5'-eptachlorobiphenyl (PCB 189) with dimyristoylphosphatidylcholine (DMPC) multilamellar vesicles (MLV), chosen as biomembrane models, by differential scanning calorimetry technique (DSC). The obtained results indicate that the tested compounds affected the thermotropic behaviour of MLV to different degree, modifying the phase transition peak and shifting it towards lower temperature.

Vibrational spectroscopy as a supporting technique in clinical diagnosis and prognosis of atherosclerotic carotid plaques: a review.

There is an imperative need to distinguish stable from unstable and vulnerable plaques because of the occurrence of thrombosis following rupture of the plaque. Imaging techniques, invasive and noninvasive, are used routinely for the assessment of visualization and quantification of this pathology, even if invasive techniques cannot be applied in the screening of atherosclerotic plaques and noninvasive imaging has low reproducibility. The aim of this review was to verify the suitability and the advantages of using vibrational spectroscopy in the study of human atherosclerotic plaques.

Comment on: "FT-IR, FT-Raman and UV spectral investigation; computed frequency estimation analysis and electronic structure calculations on 1-nitronaphthalene" by M. Govindarajan and M. Karabacak [Spectrochim. Acta A 85 (2012) 251-260].

The title paper [1] incorrectly establishes that, in gas phase the global minimum energy structure of 1-nitronaphthalene is planar (C(s) symmetry). By contrast, present calculations indicate that the planar C(s) form is an unstable structure on the potential energy surface, exhibiting an imaginary vibrational wavenumber value corresponding to the torsional mode of the nitro group around the C-N bond. At the B3LYP/6-311++G(d,p) level of calculation the global minimum energy structure of 1-nitronaphthalene in gas phase has a non-planar geometry, characterized by O-N-C-C dihedral angles of ca.

Prediction of mutagenic activity of nitrophenanthrene and nitroanthracene isomers by simulated IR and Raman spectra.

This paper expands upon our original work on nitroanthracenes in (Alparone, A., Librando, V., 2012.

Engineered enzyme interactions with polycyclic aromatic hydrocarbons: a theoretical approach.

In this paper, the techniques of modelling, docking and molecular dynamics were used to study eight single amino acid mutations of the enzyme PhnI to optimise its enzymatic degradation capability. The eight mutants were first equilibrated to avoid deformations of the secondary and tertiary structure and to minimise alterations in the functionality of the chimera enzymes that were obtained. For this purpose, we monitored the potential energy of the systems and the fluctuations of the backbone of the enzymes.

IR and Raman spectra of nitroanthracene isomers: substitional effects based on density functional theory study.

Structure, IR and Raman spectra of 1-, 2- and 9-nitroanthracene isomers (1-NA, 2-NA and 9-NA) were calculated and analyzed through density functional theory computations using the B3LYP functional with the 6-311+G** basis set. Steric and π-conjugative effects determine the characteristic ONCC dihedral angles, which vary from 0° (2-NA) to 28-29° (1-NA) and 59° (9-NA), influencing the relative order of stability along the series 9-NA<1-NA<2-NA. The spectral regions at wavenumber values>3000 cm(-1) and <1000 cm(-1) little depend on the substituent position.

Computational study on the interaction of a ring-hydroxylating dioxygenase from Sphingomonas CHY-1 with PAHs.

The massive computational resources available in the framework of a grid paradigm approach represent an emerging tool in the bioinformatics field. In this paper, we used the above approach in the rapid determination of the interactions between the ring-hydroxylating dioxygenase, comprised six enzymatic subunits, and polycyclic aromatic hydrocarbons (PAHs) in their optimal positions. The results were obtained by simulating enzyme dynamics at 300 K through molecular dynamics calculations.

Phenylurea herbicides induce cytogenetic effects in Chinese hamster cell lines.

The intensive use of herbicides over the last few decades has caused a general increase of environmental pollution. It is thus very important to evaluate the possible genotoxic properties of these chemical compounds as well as identifying their mode of action. Phenylurea herbicides are selective agents widely used for the control of infestant plants.

Spectroscopic properties of some derivatives of polycyclic aromatic hydrocarbons.

The aim of this paper is to provide a general picture of the spectral characteristics of some polycyclic aromatic hydrocarbon (PAH) derivatives. A great deal of data concerning PAHs has been reported in the literature, but there is lack of comprehensiveness about important parameters in the same experimental conditions for their nitro (NO(2)) and amino (NH(2)) derivatives such as absorption and emission characteristics. Thus, important parameters such as the molar extinction coefficient, absorption maxima, fluorescence maxima, and fluorescence quantum yield are reported here.

Simulating the production and dispersion of environmental pollutants in aerosol phase in an urban area of great historical and cultural value.

Mathematical models were developed to simulate the production and dispersion of aerosol phase atmospheric pollutants which are the main cause of the deterioration of monuments of great historical and cultural value. This work focuses on Particulate Matter (PM) considered the primary cause of monument darkening. Road traffic is the greatest contributor to PM in urban areas.

Absorption of nitro-polycyclic aromatic hydrocarbons by biomembrane models: effect of the medium lipophilicity.

To demonstrate the relationship between the structure of nitro-polycyclic aromatic hydrocarbons and their effect on biomembranes, we have investigated the influence of three structurally different nitro-polycyclic aromatic hydrocarbons, 2-nitrofluorene, 2,7-dinitrofluorene and 3-nitrofluoranthene, on the thermotropic behavior of dimyristoylphosphatidylcholine multilamellar vesicles, used as biomembrane models, by means of differential scanning calorimetry. The obtained results indicate that the studied nitro-polycyclic aromatic hydrocarbons affected the thermotropic behavior of multilamellar vesicles to various extents, modifying the pretransition and the main phase transition peaks and shifting them to lower temperatures. The effect of the aqueous and lipophilic medium on the absorption process of these compounds by the biomembrane models has been also investigated revealing that the process is hindered by the aqueous medium but strongly allowed by the lipophilic medium.

Heterogeneous catalytic degradation of phenolic substrates: catalysts activity.

This review article explored the catalytic degradation of phenol and some phenols derivates by means of advanced oxidation processes (AOPs). Among them, only the heterogeneous catalyzed processes based on catalytic wet peroxide oxidation, catalytic ozonation and catalytic wet oxidation were reviewed. Also selected recent examples about heterogeneous photocatalytic AOPs will be presented.

The role of electronic properties to the mutagenic activity of 1,6- and 3,6-dinitrobenzo[a]pyrene isomers.

Equilibrium geometries, infrared spectra, vertical first ionization potential (IP), electronic affinity (EA), dipole moment (mu) and electronic dipole polarizability (alpha) of 1,6- and 3,6-dinitrobenzo[a]pyrene isomers (1,6-DNBaP and 3,6-DNBaP) were evaluated by means of Density Functional Theory (DFT) and recent semiempirical PM6 method. Structural, energetic and vibrational properties of DNBaP isomers are substantially similar to each other. Calculated IP, EA and alpha values of these isomers are practically identical, while mu of 3,6-DNBaP (8.

Electronic properties of some nitrobenzo[a]pyrene isomers: a possible relationship to mutagenic activity.

Ionization potential (IP), electron affinity (EA), dipole moment (mu) and electronic polarizability (alpha) of 1-, 3- and 6-nitrobenzo[a]pyrene isomers (1-NBaP, 3-NBaP, 6-NBaP) were determined by using density functional theory (DFT) and recent semiempirical PM6 methods. Calculated IP value remains almost constant along the series of isomers, while EA value depends on the nitro group position, increasing by ca. 0.

Degradation of polycyclic aromatic hydrocarbons by Rigidoporus lignosus and its laccase in the presence of redox mediators.

The metabolism of polycyclic aromatic hydrocarbons (PAHs) was studied in vivo and in vitro in systems consisting of Rigidoporus lignosus and its laccase, in the presence of so-called "mediator" compounds. The static culture of the native fungal strain was able to metabolize anthracene and 2-methylanthracene, but not 9-nitroanthracene. The addition of redox mediators 2,2'-azino-bis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS), 1-hydroxybenzotriazole (HBT) or violuric acid (VA) led to a significant increase in the degradation of substrates.

Prediction of mutagenic activity of nitronaphthalene isomers by infrared and Raman spectroscopy.

IR and Raman spectra of 1- and 2-nitronaphthalene isomers (1-NN and 2-NN) have been investigated to obtain more insight into the effect of the structure on mutagenic properties. To this purpose we have performed density functional theory calculations using B3LYP functional with cc-pVDZ basis set. The results have shown that IR and Raman spectra of nitronaphthalene isomers are somewhat similar to each other.

Electronic polarizability as a predictor of biodegradation rates of dimethylnaphthalenes. an ab initio and density functional theory study.

Geometries, relative stabilities, electronic excited states, atomic charges, and electronic dipole polarizabilities of dimethylnaphthalene (DMN) isomers have been calculated in gas and aqueous phases by ab initio and DFT methods. At the highest levels of calculation, alpha,alpha-DMN (2,6-DMN, 2,7-DMN, and 2,3-DMN) are the lowest energy isomers, while 1,8-DMN is the less stable by 7-8 kcal mol(-1). The averaged electronic polarizability, , is dependent on the position of the methyl substituents, increasing in the order alpha, alpha-DMN < (a, beta-DMN < beta, beta-DMN, with the largest values being obtained for 2,6-DMN and 2,7-DMN, while the lowest value is calculated for 1,8-DMN isomer.

Automated molecular library generation of proteic fragments by virtual proteolysis for molecular modelling studies.

This paper presents a computer aided design method useful for simulation of a set of proteolytic cleavages upon target proteins obtained from the Brookhaven Data Bank. The method was developed by using algorithms that are able to interface themselves with other software environments, in order to assist computer analyses in the molecular modelling field, and allowing the generation of molecular libraries containing protein fragments produced by simulated proteolysis. These libraries include structures that differ for several amino acid deletions upon specified regions of the primary sequence.