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Septic shock is a main cause of morbidity and mortality in neonates. Septic shock evolves from compensated to uncompensated through 3 distinct phases. Prompt diagnosis is challenging, since neonatal septic shock may overlap with the physiological changes occurring at birth. The outcome of septic shock depends on a prompt recognition of symptoms and a strict adherence to cardiopulmonary resuscitation guidelines. Fluid administration plays a major role in the initial management of septic shock. If there is no response to volume filling, inotropes must be infused within one hour of onset (dopamine, dobutamine, adrenaline). Life-threatening infections require immediate and aggressive empiric use of antimicrobials. In the pediatric age, delay in antibiotic initiation for treating septic shock is associated with poor outcome and increased risk of mortality. There is a gap regarding first line interventions in neonatal septic shock. This review addresses initial interventions in the treatment of neonatal septic shock and discusses currently available evidences., These interventions may allow to improve the outcome if they are promptly carried out.

Spectroscopic analysis, DFT studies and surface enhanced Raman scattering of antimicrobial bioactive (Z)-2-[5-(5-bromo-2-hydroxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl]acetic acid (BPTA) have been studied on different silver sols. Very large changes are observed for Raman and SERS bands. Observed variations in the ring modes may be due to surface π-electron interactions and presence of this indicated that molecule is inclined with respect to the metal surface. Changes in orientation are seen in SERS spectra depending on concentration. The molecular docking results show that binding affinity and interactions with the receptors may be supporting evidence for further studies in design further BPTA pharmaceutical applications. Reactivity properties are obtained from DFT and MD simulations. The quantum-mechanical level of theory has been applied to obtain information about the MEP and ALIE surfaces. These calculations give sensitivity of BPTA towards autoxidation mechanism. An influence of water has been studied computationally, via the MD simulations and RDF analysis. This level of theory was also used to identify possible excipient substance for this molecule.

Spectroscopic analysis, density functional theory (DFT) studies and surface enhanced Raman scattering (SERS) of (E)-N’-(5-chloro-2-hydroxybenzylidene)-4-trifluoromethyl) benzohydrazide (CHTB) have ...

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 10-3 M. Changes in orientation are seen in SERS spectra depending on concentration. In order to determine the electron-rich and poor sites of BCHB, the molecular electrostatic potential was also constructed. The molecular docking studies show that the bindings and interactions with the receptors may be supporting evidence for further studies in design further BCHB pharmaceutical applications.

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 10−3 M. Changes in orientation are seen in SERS spectra depending on concentration. In order to find electron-rich and poor sites of AUHB, molecular electrostatic potential was also constructed. The molecular docking results show that binding affinity and interactions with the receptor DprE1 may be supporting evidence for further studies in design further AUHB pharmaceutical applications. Based on antitubercular activity of 4-aminosalicylic acid (PAS) and urea derivatives we designed, synthesized and investigated mutual PAS-urea derivatives as potential antimycobacterial agents.

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. Results achieved demonstrate the ability of nanosponges to enclose efficiently the target drug and release it slowly and continuously, thus suggesting the exploitability of the novel system for the local therapy of vessels wall subjected to percutaneous intervention.

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). The analyses revealed an interesting and unusual variability in the use of raw materials, ranging from the mineral to the organic world. Not only traditional dye-based pigments were identified, but also rare ones never reported previously for this use. We show also an occurrence unusual in antiquity of a lead chromate block presumably intended to be ground just before its use in cosmetics.

Spectroscopic analysis, DFT studies and surface enhanced Raman scattering of antimicrobial bioactive 4-[(2‑hydroxy-3,5-diiodobenzylidene)amino]-N-(5-methylisoxazole-3-yl)benzenesulfonamide (HDMB) have been studied. Changes in intensity and enhancement variations are observed for Raman and SERS bands. Changes observed in the ring mode vibrations may be due to surface π-electron interactions which means molecule is orientated in a tilted position with respect to metal surface. Changes in orientation are seen in SERS spectra depending on concentration. The molecular docking results show that binding affinity and interactions with the receptors may be supporting evidence for further studies in design further HDMB pharmaceutical applications. Reactivity properties are obtained from DFT analysis.

Spectroscopic analysis, DFT studies and surface enhanced Raman scattering (SERS) of antimicrobial bioactive 4-[(5-tert-butyl)2-hydroxybenzylidene]amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (THPB) have been studied on different silver sols. Intensity and hence enhancement variations are observed for Raman and SERS bands. Observed changes in the ring modes may be due to surface π-electron interactions and presence of this indicated that molecule is inclined with respect to the metal surface. Changes in orientation are seen in SERS spectra depending on concentration. The molecular docking results show that binding affinity and interactions with the receptors may be supporting evidence for further studies in design further THPB pharmaceutical applications. Reactivity properties are obtained from DFT analysis.

The global problem of advancing bacterial resistance to newer drugs has led to renewed interest in the use of Chloramphenicol Palmitate (C 27 H 42 Cl 2 N 2 O 6 ) [Palmitic acid alpha ester with d -threo-(-),2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenethyl)acetamide also known as Detereopal]. The characterization of the three polymorphic forms of Chloramphenicol Palmitate (CPP) was done spectroscopically by employing FT-IR and FT-Raman techniques. The equilibrium geometry, various bonding features, and harmonic wavenumbers have been investigated for most stable form A with the help of DFT calculations and a good correlation was found between experimental data and theoretical values. Electronic properties have been analyzed employing TD-DFT for both gaseous and solvent phase. The theoretical calculation of thermodynamical properties along with NBO analysis has also been performed to have a deep insight into the molecule for further applications.

In the present work the structural and spectral characteristics of acetazolamide have been studied by methods of infrared, Raman spectroscopy and quantum chemistry. Electrostatic potential surface, optimized geometry, harmonic vibrational frequencies, infrared intensities and activities of Raman scattering were calculated by density functional theory (DFT) employing B3LYP with complete relaxation in the potential energy surface using 6-311++G(d,p) basis set. Based on these results, we have discussed the correlation between the vibrational modes and the structure of the dimers of acetazolamide. The calculated vibrational spectra of three dimers of acetazolamide have been compared with observed spectra, and the assignment of observed bands was carried out using potential energy distribution. The observed spectra agree well with the values computed from the DFT. A comparison of observed and calculated vibrational spectra clearly shows the effect of hydrogen bonding. The frequency shifts observed for the different dimers are in accord with the hydrogen bonding in acetazolamide. Natural bond orbital (NBO) analyses reflect the charge transfer interaction in the individual hydrogen bond units and the stability of different dimers of acetazolamide.

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. administration owing to the saturation of an anionic renal transporter. In order to improve the drug administration, the PMPA was embedded into a new type of nanocarriers based on poly-( d , l -lactide-co-glycolide) (PLGA) and/or chitosan (CH). The strategies for the preparation of nanoparticles (Nps) with a more efficient drug loading respect to the one reported in the literature for PMPA nanoencapsulation were investigated. CH was added in the first inner emulsion or in the external phase during the second emulsion of water/oil/water (W/O/W) Nps. The addition of CH in the first inner emulsion was the most promising technique. The Nps have a Z-average of 230 nm, a Z-potential of −3 mV and an EE% of 15 that was 2.5–3 times higher than that obtained with PLGA Nps or CH Nps. In vitro release studies showed a limited control on drug release in phosphate buffer (pH 7.4) while an initial burst effect followed by a slow drug release was observed in acidic receiving phase (pH 4.6). These results suggest the PLGA/CH Nps should be an effective and attractive anti-HIV drug carrier to study the cellular uptake and drug delivery on target cells such as macrophages.

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. Furthermore, the composition profile of the powders found in cylindrical cases shows that, at 79 AD: , in Pompeii, carbon-based inks were still used for writing, and iron gall inks had not been introduced yet.

A study of the composition of the remains of ancient ointments from museums was undertaken to enable understanding of the preparation techniques. Comparison of ancient recipes from different historical periods and spectroscopic characteristics of inorganic and/or organic remains recovered in museum vessels enabled preparation of ancient pharmaceutical-cosmetic formulations. Farmacopea Augustana by Occo was one the most important books studied for the 14 formulations prepared in the laboratory. Three formulations are discussed in detail and raw materials and new preparations were proposed for ozone ageing. The most important micro Raman results are discussed. The spectra of the raw materials lipids, beeswax, and resins are discussed; beeswax and pig suet (axŭngia) Raman spectra were found to be similar, but different from those of the aged oils. SERS was applied to ancient ointments and galbanum and the Raman spectra are reported and discussed for the first time.

In this paper, an acetazolamide vibrational study has been conducted to identify its two known polymorphic forms (A and B). Other techniques, such as Hot-stage and X-ray powder diffraction, have been also reported. Moreover, the thermodynamic and spectroscopic behaviour of ground form A has been investigated. In this study, acetazolamide form A was ground at different times (1, 5, 10, 15, 20 min) and FT-IR/ATR and DSC measurements have been carried out. The grinding process, decreasing the particle sizes, has been induced a polymorphic transformation of A to B form. To determine the B in A percentages, calibration curves have been performed by FT-Raman measurements.

The trans isomer of (Z)-2-[p-(1,2-diphenyl-butenyl)phenoxy]-N,N-dimethyletylamine (tamoxifen) is well known for its endocrine activity as an antiestrogenic agent. Its citrate salt, a widely used pharmaceutical agent, appears in three main polymorphic forms, two of which are well known (I and II) and another form not yet well evidenced. A vibrational study has been conducted for identifying the two known polymorphic forms of tamoxifen citrate (I and II) and for characterising the other form (form III) examined in this study. Other techniques for the characterization of the different polymorphs, such as XRDP, have been used.

A selection of samples, obtained from a particular copper-alloy domestic artefact of Roman style from Pompeii, has been analysed by using different techniques (IR, Raman, SEM-EDX, FAAS), in order to investigate the chemical nature and composition of the metals utilised for such manufacturing pieces. The surface analysis of the bright red metallic microfragments conducted by different analytical techniques, emphasises the presence of pure unalloyed copper and confirms the absence of other metallic species on the upper layers. On the contrary, the mapping analysis of the section of the laminar metal of the investigated sample shows a consistent enrichment in tin content. Finally, destructive analysis by FAAS confirms that the artefact looks like a bronze metal alloy, with a medium Sn content of about 6.5%.

Chemical analysis of ancient residues of pharmaceutical or cosmetic preparations such as balms or ointments is made problematic by the high complexity of these mixtures, composed of organic and inorganic materials. Consequently, a multi-analytical approach and special caution in the interpretation of the results are necessary. In order to contribute to the improvement of analytical strategies for the characterization of complex residues and to reconstruct ancient medical practices, a replica of a pharmaceutical formulation of the seventeenth century was prepared in the laboratory according to a historically documented recipe. In a round robin exercise, a portion of the preparation was analysed as a blind sample by 11 laboratories using various analytical techniques. These included spectroscopic, chromatographic and mass spectrometric methods. None of the laboratories was able to completely reconstruct the complex formulation, but each of them gave partial positive results. The round robin exercise has demonstrated that the application of a multi-analytical approach can permit a complete and reliable reconstruction of the composition. Finally, on the basis of the results, an analytical protocol for the study of residues of ancient medical and pharmaceutical preparations has been outlined. © 2011 Springer-Verlag.

Natural organic materials used to prepare pharmaceutical mixtures including ointments and balsams have been characterized by a combined non-destructive spectroscopic analytical approach. Three classes of materials which include vegetable oils (olive, almond and palm tree), gums (Arabic and Tragacanth) and beeswax are considered in this study according to their widespread use reported in ancient recipes. Micro-FTIR, micro-Raman and fluorescence spectroscopies have been applied to fresh and mildly thermally aged samples. Vibrational characterization of these organic compounds is reported together with tabulated frequencies, highlighting all spectral features and changes in spectra which occur following artificial aging. Synchronous fluorescence spectroscopy has been shown to be particularly useful for the assessment of changes in oils after aging; spectral difference between Tragacanth and Arabic gum could be due to variations in origin and processing of raw materials. Analysis of these materials using non-destructive spectroscopic techniques provided important analytical information which could be used to guide further study.

By FT-IR and microRaman spectrometry a large number of black to gray powders have been analysed. The studied remains were found inside Pompeiian unguentaries situated in depository of “Casa Bacco”. By the analytical results it has been possible to understand the different nature and composition of the materials employed in preparation of ancient cosmetic powders. Dark black powders were essentially composed of amorphous carbon probably due to the carbonisation of vegetal or animal tissues. By using different starting materials or by adding different powders to the black carbon other hues could be also obtained. Particularly, this study enabled to gain a complete and unambiguous composition characterization of these old cosmetics.

Within the framework of an Italian research project aimed at studying organic residues found in archaeological objects from the Roman period, the chemical composition of the contents of several glass vessels recovered from archaeological sites from the Vesuvian area (Naples, Italy) was investigated. In particular, this paper deals with the study of an organic material found in a glass bottle from the archaeological site of Pompeii using a multi-analytical approach, including FT-IR, direct exposure mass spectrometry (DE-MS) and GC-MS techniques. The overall results suggest the occurrence of a lipid material of vegetable origin. The hypothesis that the native lipid material had been subjected to a chemical transformation procedure before being used is presented and discussed.

Investigations have been conducted on some samples of naturally desiccated horse-chestnuts ( Aesculus hippocastanum ), representative of the two most common mediterranean varieties: the pure species (AHP, giving white flowers), and a hybrid (AHH, giving pink flowers). Different experimental techniques have been used to gain more information on morphological structure and chemical composition of these complex matrices. Surface analysis by SEM showed no differences in such floured samples (wild type), while thermal behaviour (DSC) outlines some significant differences between them. Chemical composition reveals some differences in residual moisture (AHP = 6.97%; AHH = 6.59%), proteins (AHP = 2.64%; AHH = 1.82%), lipids (AHP = 4.13%; AHH = 5.10%), glucides (AHP = 15.2%; AHH = 14.3%), and ashes (AHP = 2.51%; AHH = 2.19%). Most likely, these characters modulate other undifferentiated chemical parameters, such as cold water solubility (CWS:AHP = 53.9%; AHH = 48.6%), and total inorganic soluble salts (TISS:AHP = 2.18%; AHH = 1.92%). Principal component analysis was applied to differentiate the two horse-chestnuts varieties. In particular, the first principal component effectively distinguish and discriminates AHH and AHP samples in two well-separated categories, giving, at the same time, some information on the influence of the whole set of chemical compositional parameters.

This paper describes an analytical procedure based on GC-MS to identify in textiles the most common flavonoid yellow dyes used in Europe since ancient times, extracted from weld, young fustic, dyer's broom, sawwort and the berries of some species of Rhamnus. Later on, old fustic and quercitron bark were introduced as sources of yellow colours. The method is based on the solvent extraction of flavonoids from raw plant materials (weld, dyer's broom and old fustic), aged and not aged alum-mordanted wool dyed specimens; subsequently, flavonoids are derivatised with N,O-bis(trimethylsilyl)trifluoroacetamide and analysed by GC-MS. The method easily allows the identification of a dyestuff by the detection of the molecular markers apigenin, luteolin, genistein, morin, maclurin, together with 4-hydroxybenzoic acid, 3,4-dihydroxybenzoic acid, 2,4-dihydroxybenzoic acid, 2,4,6- trihydroxybenzoic acid, which survive in aged textiles. Two photo-oxidative degradation pathways for colour fading, one involving the mordant metallic ion and the other the light as a catalyst, are suggested.

A pharmaceutical active compound, chloramphenicol palmitate, appears in three polymorphic forms, that can be observed at room temperature. The stable form A (biologically inactive modification), the meta-stable form B (active modification) and unstable form C were found to have distinct Raman spectra, with bands attributable to the different polymorphs. The use of hot-stage Raman microscopy (the direct coupling of Raman microscopy and hot-stage) is demonstrated for the drug substance chloramphenicol palmitate form C. All modifications of form C were produced and identified by hot-stage Raman microscopy. A close correlation of thermal and spectroscopic information was achieved by this combination of techniques. As reported in several pharmacopoeias, the content of form A should be less than 10%; therefore, a mixture of 10% (w/w) A in B was prepared, and the presence of the characteristic bands of form A after subtraction of the pure B was revealed. Moreover, mixtures between 2 and 12% (w/w) A in B were investigated and the intensity ratio (as peak area) I413–435/I1035–1158 as a function of A percentage has been demonstrated to show a linear trend. Other methods for the characterization of polymorphs were used: Fourier transform infrared spectroscopy (FT-IR), Diffuse reflectance infrared Fourier transform spectroscopy (DRIFT), Differential scanning calorimetry (DSC) and X-ray powder diffraction (XRPD).