Identification and quantification protocol of hazardous-metal bearing minerals: Ni in serpentinite rocks from Valmalenco (Sondrio, Central Alps, Northern Italy).

Serpentinite is a widespread rock type used worldwide as building material. Heavy metals like Ni in both the serpentinite products and serpentinite mining wastes pose potential environmental and health issues. This work devises an analytical protocol to identify and quantify the Ni speciation in the mineralogical matrix, through: i) bulk Ni quantification; ii) quantitative mineralogical and chemical analysis of each Ni-rich mineral; iii) comparison of bulk analysis results with the sum of each contribution from the Ni-rich minerals.

SERS analysis, DFT, and solution effects regarding the structural and optical characteristics of folic acid biomolecule adsorbed on a Cu metal cluster.

The optical characteristics of folic acid (ABP) and metal clusters of copper (Cu) at various locations were investigated by means of density functional theory (DFT) computations. Mulliken charge analysis and molecular electrostatic potential (MEP) surface show how charge moves from Cu to ABP through the various groups. The peak in the UV-Vis spectra of ABP-Cu is caused by bonding and anti-bonding orbitals.

TD-DFT, DFT, docking, MD simulations, and concentration-dependent SERS investigations of a bioactive trifluoromethyl derivative having human acetylcholinesterase and butyrylcholinesterase in silver colloids.

Context: Various concentrations of (E)-4-methoxy-N'-(2-(trifluoromethyl)benzylidene) benzohydrazide (EMT) adsorbed on colloidal silver nanoparticles were studied using SERS and results were compared to the normal Raman spectrum. DFT calculations were used to validate experimental findings. Theoretically, the structures of the EMT and EMT-Ag systems were optimized.

New Lidocaine-Based Pharmaceutical Cocrystals: Preparation, Characterization, and Influence of the Racemic vs. Enantiopure Coformer on the Physico-Chemical Properties.

This study describes the preparation, characterization, and influence of the enantiopure vs. racemic coformer on the physico-chemical properties of a pharmaceutical cocrystal. For that purpose, two new 1:1 cocrystals, namely lidocaine:dl-menthol and lidocaine:d-menthol, were prepared.

Quantification of cortisol and its metabolites in human urine by LC-MS: applications in clinical diagnosis and anti-doping control.

The objective of the current research was to develop a liquid chromatography-MS (LC-MS) methodology for the determination of free cortisol and its 15 endogenous metabolites (6β-hydroxycortisol, 20α-dihydrocortisol, 20α-dihydrocortisone, 20-β-dihydrocortisol, 20β-dihydrocortisone, prednisolone, cortisone, α-cortolone, β-cortolone, allotetrahydrocortisol, 5α-dihydrocortisol, tetrahydrocortisol, allotetrahydrocortisone, 5β-dihydrocortisol, tetrahydrocortisone) in human urine. Due to its optimal performance, a linear ion trap operating in ESI negative ion mode was chosen for the spectrometric analysis, performing MS and MS experiments. The method was validated for limit of detection (LOD) and limit of quantification (LOQ) (0.

Spectroscopic investigations, concentration dependent SERS, and molecular docking studies of a hydroxybenzylidene derivative.

Spectroscopic analysis, density functional theory (DFT) studies and surface enhanced Raman scattering (SERS) of ()-'-(5-chloro-2-hydroxybenzylidene)-4-trifluoromethyl) benzohydrazide (CHTB) have been studied on different silver colloids in order to know the particular chemical species responsible for the spectra. Very significant shifts are observed for Raman and SERS wavenumbers. Observed changes in the υ-ring modes may be due to surface interaction of the π-electrons and the presence of this suggested that RingII is more tilted in both cases than RingI and the molecule assumes a tilted orientation for the concentration 10 M.

Concentration dependent SERS, DFT and molecular docking studies of a ureido derivative with antitubercular properties.

Spectroscopic analysis, density functional theory (DFT) studies and surface enhanced Raman scattering (SERS) of antimycobactetial 4-[3-(4-acetylphenyl)ureido]-2-hydroxybenzoic acid (AUHB) have been studied on different silver sols. For Raman and SERS wavenumbers, very large changes are observed. Observed variations in the modes of ring may be due to surface π-electron interactions and presence of this indicated that poly substituted ring is more inclined than para substituted phenyl ring and assumes a inclined position for concentration 10 M.

Spectroscopic investigations, concentration dependent SERS, and molecular docking studies of a benzoic acid derivative.

Spectroscopic analysis, density functional theory (DFT) studies and surface enhanced Raman scattering of 4-((3-bromo-5-chloro-2-hydroxybenzylidene)amino)benzoic acid (BCHB) have been studied on different silver colloids concentrations in order to know the particular chemical species responsible for the spectra. For Raman and surface enhanced Raman scattering (SERS) wavenumbers, changes are observed. Observed variations in the modes of ring may be due to interaction of the π-electrons and presence of this indicated that RingII is more inclined than RingI and the BCHB assumes inclined orientation for concentration 10 M.

Investigating Novel Syntheses of a Series of Unique Hybrid PLGA-Chitosan Polymers for Potential Therapeutic Delivery Applications.

Discovering new materials to aid in the therapeutic delivery of drugs is in high demand. PLGA, a FDA approved polymer, is well known in the literature to form films or nanoparticles that can load, protect, and deliver drug molecules; however, its incompatibility with certain drugs (due to hydrophilicity or charge repulsion interactions) limits its use. Combining PLGA or other polymers such as polycaprolactone with other safe and positively-charged molecules, such as chitosan, has been sought after to make hybrid systems that are more flexible in terms of loading ability, but often the reactions for polymer coupling use harsh conditions, films, unpurified products, or create a single unoptimized product.

Repositioning Natural Products in Drug Discovery.

Drug repositioning (o repurposing) has become one of the most popular and successful strategies to reduce failures typically associated with drug discovery [...

Phoenicians Preferred Red Pigments: Chemical Compositions of Make-Up Powders Found in Archaeological Sites from Sicily.

Little is known concerning Phoenician and Punic cosmetics, and pertinent studies and analyses on archaeological finds are particularly scanty. The present study has taken into account 22 archaeological red and pink Punic make-up samples collected in several Sicilian museums. The samples were analyzed by infrared spectroscopy, Raman microscopy, and surface-enhanced Raman spectroscopy (SERS).

Cyclodextrin-based nanosponges for the targeted delivery of the anti-restenotic agent DB103: A novel opportunity for the local therapy of vessels wall subjected to percutaneous intervention.

Nano-sized colloidal carriers represent innovative drug delivery systems, as they allow a targeted and prolonged release of poorly water-soluble drugs, improving their bioavailability and modifying their pharmacokinetic parameters. In this work we describe cyclodextrin-based nanosponges, obtained through polimerization of β-cyclodextrin with diphenyl carbonate as the cross-linking agent, loaded with a novel multi-effective heterocyclic compound, DB103, able to regulate key cellular events involved in the remodelling of vessels wall. Fabrication and drug-loading procedures, as well as physical-chemical characterization and drug-release profile of the novel colloidal system are reported.

Chemico-physical investigation of tenofovir loaded polymeric nanoparticles.

Tenofovir (PMPA), an acyclic nucleoside phosphonate analog, is one of the most important drugs used for the HIV treatment. Unfortunately, several adverse reactions are related to its i.v.

A multi-analytical approach for the characterization of powders from the Pompeii archaeological site.

Nine black powders found in Pompeii houses in three different types of bronze vessels (cylindrical theca atramentaria, unguentaries, and aryballoi) were characterized in order to assess a correspondence between the composition and the type of vessel and, possibly, to verify if these powders were inks or not. For the compositional characterization, a multi-analytical approach was adopted, which involved the use of scanning electron microscopy-energy dispersive X-ray, Fourier-transformed infrared spectroscopy, Raman, X-ray diffraction, electron paramagnetic resonance spectroscopy, thermogravimetric analysis, gas chromatography coupled with mass spectrometry (GC/MS), and pyrolysis GC/MS. Powders contained in cylindrical theca atramentaria form a homogeneous group, and their organic and inorganic compositions suggest that they were writing inks, while powders contained in unguentaries and aryballoi could have had several different uses, including writing inks and cosmetics.

Relationship between quantum-chemical descriptors of proton dissociation and experimental acidity constants of various hydroxylated coumarins. Identification of the biologically active species for xanthine oxidase inhibition.

Quantum-chemical descriptors related to proton dissociation constants of a set of coumarins hydroxylated in various positions have been computed and related to the experimental pK(a) values. An excellent correlation was found between the computed deprotonation energies of hydroxycoumarins in water and their experimental pK(a) values, and the results were used to predict the pK(a) of other hydroxycoumarins. Then, predicted and experimental pK(a) values were used as a basis for interpreting and discussing the variation of xanthine oxidase inhibitory activities within a subset of coumarins, with the aim of identifying the molecular species most relevant for enzyme inhibition.

Nitrophenyl derivatives as aldose reductase inhibitors.

Nitrophenyl derivatives were recently discovered as a new class of ALR2 inhibitors by means of docking and database screening of the National Cancer Institute database of organic molecules. The nitro group was predicted to bind to the Tyr48 and His110 active site residues of the enzyme, the site where acidic ALR2 inhibitors such as carboxylic acids bind in their anionic form. Given the novelty of these compounds, we decided to expand their structure-activity relationships by synthesizing and testing a series of derivatives and the corresponding compounds having a carboxylic group instead of the nitro moiety; the results obtained were rationalized by means of docking and molecular dynamics simulations.

Discovery of new inhibitors of aldose reductase from molecular docking and database screening.

Aldose reductase (ALR2) is a target enzyme for the treatment of diabetic complications. Owing to the limited number of currently available drugs for the treatment of diabetic complications, the discovery of new inhibitors of ALR2 that can potentially be optimized as drugs appears highly desirable. In this study, a molecular docking analysis of the structures of more than 127,000 organic compounds contained in the National Cancer Institute database was performed to find and score molecules that are complementary to ALR2.