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8-Aminoquinoline (8AQ) is the building block for many medicinal molecules. However, the redox properties of 8AQ, which are important for understanding the redox stability of drugs based on 8AQ in the human body, have not been studied in detail before. We have used cyclic voltammetry and pulse voltammetric techniques to investigate the anodic as well as the cathodic electrochemical behavior of 8AQ in a wide pH range. We have also applied UV–Vis spectroscopy to get a better understanding of the deprotonation of 8AQ due to pH changes. In addition, quantum chemical studies exploring the energy landscapes of the possible oxidations and reductions were performed, advancing our understanding of the electrochemical phenomena. The results indicate that the oxidation pathway of 8AQ strongly depends on the pH of the solution while reduction occurs according to a single pathway.

Synopsis We present a theoretical study of excited clusters of β-alanine molecules in the gas phase: (β-ala)n, n=2-5. Classical molecular dynamics simulations performed for different internal excitation energies showed a thermal decomposition dependence with the cluster size. We also present an assessment study performed with different families of density functionals using the dimer, (β-ala)2 as a benchmark system. M06-2X provides the best agreement for the relative energies of 20 isomers in comparison with the reference values computed with the MP2 method. The stability and reactivity of several cluster sizes have been investigated with this functional in combination with the 6-311++G(d,p) basis set.

Synopsis We present a combined experimental and theoretical study of the photodissociation of thiophene mole-cule using energy-resolved electron-ion-ion coincidence technique and self-consistent charge density functional tight-binding theory combined with a statistical approach. The observed complex molecular dynamics with many internal-energy-dependent fragmentation pathways is successfully described by the theoretical simulations.

Synopsis We present a combined experimental and theoretical study of the ionisation and fragmentation of the nucleoside thymidine in the gas phase. Two sources of ionisation excitation are used, namely UV photons and low-energy multiply charged ions, associated with coincidences measurements, respectively photoelec- tron photofragment (PEPICO) and fragment fragment. Coupling these experiments with quantum chemistry calculations, we obtain a complete picture of the fragmentation dynamics, in particular the charge and energy transfers within the molecular edifice.

Fragmentation of amino acids NH2-(CH2)n-COOH (n=1 glycine; n=2 β-alanine and n=3 γ-aminobutyric acid GABA) following collisions with slow highly charged ions has been studied in the gas phase by a combined experimental and theoretical approach. In the experiments, a multi-coincidence detection method was used to deduce the charge state of the molecules before fragmentation. Quantum chemistry calculations have been carried out in the basis of the density functional theory and ab initio molecular dynamics. The combination of both methodologies is essential to unambiguously unravel the different fragmentation pathways.

Endometriosis is an inflammatory-related reproductive age disease characterized by the presence of endometrial cells outside the uterine cavity. Current laboratory practice does not provide specific markers for detecting and assessing the advancement of endometriosis in either plasma or peritoneal fluid. The severity of disease is assessed in stages from I to IV based on the results of laparoscopic inspection. The protein annexin A2 (ANXA2) has been reported to be associated with inflammatory processes. The study aimed to investigate and compare ANXA2 protein concentration using the ELISA method in plasma and peritoneal fluid in a group of women with endometriosis compared to controls. Biological material was collected during a multicenter, cross-sectional study, which was conducted at eight departments during elective laparoscopy from 53 women with and 40 women without endometriosis. Patients were divided by endometriosis stage and infertility status, and then compared with subgroups. Analysis included the Chi-square test for categorical variables, Mann-Whitney -test and two-sided Wilcoxon rank-sum test for continuous variables. Women with endometriosis had significantly elevated plasma ANXA2 levels compared to women without endometriosis (mean concentrations 28.69 vs 19.61 ng/L, p=0.01). Differences in peritoneal fluid ANXA2 levels were statistically insignificant (mean concentrations of 23.7 vs 22.97 ng/L, p=0.06). Plasma concentrations in patients with stage III and IV endometriosis were significantly higher compared to controls (mean concentrations of 24.19 vs 19.71 ng/L, p=0.03). No such differences were observed in plasma when comparing stages I-II vs III-IV, and stages I-II vs controls (mean concentrations of 33.82 vs 24.19 ng/L, p=0.72 and 33.82 vs 19.71 ng/L, p=0.12, respectively). Comparison of samples from patients with or without infertility, primary or secondary infertility, endometriosis with or without infertility, and non-endometriosis with or without infertility showed no significant differences in the plasma nor in the peritoneal fluid concentrations. ANXA2 is possibly involved in the pathogenesis of endometriosis, especially in advanced stages. Due to the limited group of tested samples, further studies are needed to confirm its role.

Survey researchers commonly use RDD (random digit dialing) samples that are purged of listed business telephone numbers to increase interviewer productivity by removing numbers that are assumed to be ineligible for household surveys. This study investigates this practice and finds an unintended consequence: an increase in household noncoverage. The data come from national RDD surveys using samples that were not purged of listed business numbers. Phone numbers were flagged as listed businesses or not and respondents were asked about how their phone lines are used. Five percent of respondents were interviewed on lines classified as business numbers that normally would have been purged from the sample. But were these valid household interviews or should they have been excluded? The data show that these are, in fact, primarily households. Ninety-four percent of these numbers rang at residences. Moreover, these phone numbers are used as household rather than business-only lines. Ninety-three percent said any adult in the household can answer the phone line in question. A more important finding is that business-line purging increases noncoverage. Sixty-five percent of those contacted on numbers that normally would have been purged from the sample said they had no other phone lines in the household—a noncoverage rate of 3.6 percentage points had these numbers been excluded from the sample. The study concludes with an examination of the characteristics of those interviewed on presumed business numbers, and considers the cost/benefit implications of including these numbers in the sample.

There are very few reports concerning the presence of malignant cystosarcoma phyllodes (CSP) in breasts of pregnant women. In the hereby described case, a 28-year-old woman presented in our department with huge (18 × 11 × 8 cm) tumor of left breast, 2 weeks after labor. The patient discovered a tumor in 34th week of pregnancy, 6 weeks before labor. Histopatholgic examination of excised tumor revealed the presence of malignant CSP tumor. Simple mastectomy was proposed to patient as a best treatment modality. However, the patient refused. She underwent excision of tumor bed (2-cm tumor-free margin was achieved). Despite insufficient treatment, she remains free of disease 20 months after the wide excision of breast malignancy. It is not known how pregnancy influences prognosis of patients with malignant CSP. Lack of such information prompted us to describe the clinical course of our patient.