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Some of simple carbohydrates and their derivatives are used for the clinical treatment of various diseases. Epoxide derivatives, which can be obtained by the intramolecular elimination of water from two vicinal hydroxyl groups, are stable, but sufficiently reactive compounds very often used as intermediaries in various syntheses. Synthesis of epoxide derivative, methyl 3,4-anhydro- -6-bromo-2-O-tert-butyldimethylsilyl-6-deoxy-α-D-allopyranoside from α-D-glucose was achieved in high yields in the minimal number of synthetic steps. Anhydrous glucose was used as a starting material which was transformed into methyl α-D-glucopyranoside using dry, gaseous hydrogen chloride. Thus obtained derivative was treated with benzaldehyde in the presence of zinc chloride as Lewis acid giving methyl (R)-4,6-O-benzylidene-α-D-glucopyranoside. The obtained compound was treated with N-bromosuccinimide (NBS) in dichloromethane in the presence of barium carbonate giving methyl 4-O-benzoyl-6- -bromo-6-deoxy-α-D-glucopyranoside. In the next step, the obtained compound was treated with tert-butyldimethylsilyl chloride (TBDMSCl) in pyridine, and methyl 4-O-benzoyl-6-bromo-2-O-tert-butyldimethylsilyl-6-deoxy-α-D-glucopyranoside was further mesylated, and the obtained methyl 4-O-benzoyl-6- -bromo-2-O-tert-butyldimethylsilyl-6-deoxy-3-O-mesyl-α-D-glucopyranoside was treated at the end with KOH to give methyl 3,4-anhydro-6-bromo-2-O-tert- -butyldimethylsilyl-6-deoxy-α-D-allopyranoside (yield 78 %).

Pesticides commonly used in the Republic of Serbia (tebuconazole, pendimethalin, pyraclostrobin, propiconazole and famoxadone) have high stability, so their potential toxicity to humans needs to be investigated. These pesticides are in use in the Republic of Serbia in various formulations. Their toxicity and interactions with acetylcholinesterase were thoroughly investigated in this study using computational tools. The ADMET (adsorption, distribution, metabolism, excretion, toxicity) study showed that all of them are efficient oral compounds, and that pendimethalin was a mutagenic compound. Glide scores ranged from –18.41 (pendimethalin) to –27.61 kJ mol-1 (famoxadone) in Mus musculus, and from –19.58 (pendimethalin) to –24.31 kJ mol-1 (propiconazole) in Homo sapiens. In addition, the experimental stability of the pesticides solutions in methanol was studied using the fast gas chromatography–mass spectrometry (GC–MS, retention times of the studied pesticides ranged from 14.47 (pendimethalin) to 22 min (famoxadone)). They showed good stability over time, apart from pyraclostrobin which decomposed mainly into its desmethoxy derivative after 20 months. Based on the promising modelling results, pyraclostrobin and famoxadone emerge as potential candidates for further investigation in the treatment of Alzheimer’s disease, taking care to increase their stability.

Background: Higher levels of thyroid autoantibodies in follicular fluid (FF) of thyroid autoimmunity (TAI) positive women are strongly correlated with serum levels and may have effect on the post-implantation embryo development. Literature highlights that levothyroxine (LT4) treatment may attenuate the risk of adverse pregnancy outcomes. The aim of the study was to estimate the pregnancy and newborn outcomes in women with FF thyroid autoantibodies undergoing assisted reproductive technology (A RT). Methods: The study population included 24 women with confirmed clinical pregnancy, 8 TAI positive and 16 TAI negative women. LT4 supplementation was applied in 20.8% patients, TAI positive. Results: Pregnancy outcomes were: twin pregnancy rate 4 1 .7 % , early miscarriage rate 8.3% , late miscarriage rate 4.2% , preterm birth rate 16.7% , term birth rate 70.8% , live birth rate 96.0% . There was significant difference in serum and in FF TgAbs (p< 0.001)betw een the groups according to TAI, while serum fT 3 was lower in the group with TAI (p = 0 .0 4 7 ). Serum P 4 was higher in LT4 treated group (p = 0 .0 0 5 ), with TAI, and newborns in this group had higher birth weight (p = 0.001) and height (p = 0 .0 0 8 ). Maternal complications occurred in 23.8% of patients. No congenital malformations in newborns were noted. Conclusions: Thyroid autoantibodies present in FF may have an effect on the post-implantation embryo development, but have no effect on further course of pregnancy. The special benefit of LT4 treatment for successful A R T outcome was demonstrated for newborn anthropometric parameters.

The influence of temperature, reaction time, and type of the catalyst on the yield of the 2,3,5-trimethylpyridine (collidine) from 3-amino-2-methylpropenal and methylethylketone was investigated. 3-Amino-2-methylpropenal was synthesized from 3-ethoxy-2-methylacrolein previously synthesized from methylmalondialdehyde tetraethyl acetal, obtained from triethyl orthoformate and propenyl ether. The optimal conditions for the investigated synthesis were temperature of 150 °C, reaction time 24 h, and the CH3COOH/pTsOH catalyst. This synthesis is the first successful attempt to synthesize 2,3,5-trimethylpyridine in an acid medium.

The misuse of psychoactive substances is attracting a great deal of attention from the general public. An increase use of psychoactive substances is observed among young people who do not have enough awareness of the harmful effects of these substances. Easy access to illicit drugs at low cost and lack of effective means of routine screening for new psychoactive substances (NPS) have contributed to the rapid increase in their use. New research and evidence suggest that drug use can cause a variety of adverse psychological and physiological effects on human health (anxiety, panic, paranoia, psychosis, and seizures). We describe different classes of these NPS drugs with emphasis on the methods used to identify them and the identification of their metabolites in biological specimens. This is the first review that thoroughly gives the literature on both natural and synthetic illegal drugs with old known data and very hot new topics and investigations, which enables the researcher to use it as a starting point in the literature exploration and planning of the own research. For the first time, the conformational analysis was done for selected illegal drugs, giving rise to the search of the biologically active conformations both theoretically and using lab experiments.

Initially made for medical treatment for Parkinsonism, obesity, and depression, cathinones have become illegal drugs for the “recreational use”. The mechanism of action of synthetic cathinones consists of the inhibition of monoamine transporters. DFT (Density Functional Theory) calculations on the selected cathinones (3-FMC, 4-FMC, 4-MMC, Buphedrone, Butylone, Ethylone, MDPV, Methcathinone, and Methylone) were performed using B3LYP level of the Gaussian 09 program suite. The unscaled B3LYP/6–31G vibrational wavenumbers are in general larger than the experimental values, so the use of selective scaling was necessary. The calculated spectra of selected cathinones are in good correlation with the experimental spectra which demonstrates that DFT is a good tool for the prediction of spectra of newly synthesized and insufficiently experimentally characterised cathinones. Also, HOMO-LUMO (Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital) analysis shows that 3-FMC possesses the minimum energy gap of 3.386 eV, and the molecule 4-FMC possesses the maximum energy gap of 4.205 eV among the investigated cathinones. It indicates that 3-FMC would be highly reactive among all the cathinones under investigation.

Vanillic acid is used in the food industry and perfumery, and the optimization of its extraction process from the natural source is important for saving time and money. The presence of vanillic acid in pumpkin seeds was proven using HPLC analysis. Computational optimization of the extraction shows that for the concentration of ethanol 40% and solmodul: V/m=20, the optimum condition for the extraction of vanillic acid from pumpkin seeds was 100 min and 450C. The estimation of fitting for each kinetic model to the experimental kinetic data was performed using the root mean square, standard deviation, and the correlation coefficient. Ponomarev model was shown as the most suitable with the highest accuracy among the six considered kinetic models. The enthalpy and entropy changes were positive, while the Gibbs free energy was negative and decreased when temperature increased during the thermodynamic analysis. Therefore, the extraction of vanillic acid from pumpkin seeds was endothermic, spontaneous, and irreversible.

This study aimed optimizes the inductively coupled plasma–atomic emission spectrometry (ICP-AES) conditions for the determination of macro and microelements in the flowers and leaves of Trifolium species. After the optimization of instrumental parameters, plasma robustness was achieved under the following conditions: RF power 1350 W, nebulizer flow rate 0.5 L min−1, coolant gas flow rate 12 L min−1, auxiliary gas flow rate 0.5 L min−1, flush pump rate 100 rpm, analysis pump rate 50 rpm, sample flow 0.5 mL min−1, and sample uptake delay 30 s. The limits of detection (LOD) and limits of quantification (LOQs) were lower than literature values. The most abundant microelement in leaves is Ca, followed by K, Mg, P, and Na, and in flowers was K, followed by Ca, P, Mg, and Na. The average contents of microelements decreased in the orders S > Fe > Si > Al > Zn > Mn > Cu > Ni > Co > Pb > Cr > As > Cd for flowers and S > Fe > Si > Mn > Al > Zn > Cu > Ni > Co > Pb > Cr > As > Cd for leaves. Chemometrics were used for grouping samples based upon the elemental contents. [ABSTRACT FROM AUTHOR]

Commercially available cathinones are drugs of long-term abuse drugs whose pharmacology is fairly well understood. While their psychedelic effects are associated with 5-HT2AR, the enclosed study summarizes efforts to shed light on the pharmacodynamic profiles, not yet known at the receptor level, using molecular docking and three-dimensional quantitative structure–activity relationship (3-D QSAR) studies. The bioactive conformations of cathinones were modeled by AutoDock Vina and were used to build structure-based (SB) 3-D QSAR models using the Open3DQSAR engine. Graphical inspection of the results led to the depiction of a 3-D structure analysis-activity relationship (SAR) scheme that could be used as a guideline for molecular determinants by which any untested cathinone molecule can be predicted as a potential 5-HT2AR binder prior to experimental evaluation. The obtained models, which showed a good agreement with the chemical properties of co-crystallized 5-HT2AR ligands, proved to be valuable for future virtual screening campaigns to recognize unused cathinones and similar compounds, such as 5-HT2AR ligands, minimizing both time and financial resources for the characterization of their psychedelic effects. [ABSTRACT FROM AUTHOR]

Introduction. Chlamydia trachomatis infections are the most prevalent bacterial sexually transmitted infections recognized throughout the world. In the last few years, several studies have indicated that predisposition of C. trachomatis to persist within the host cell is recognized as a major factor in the pathogenesis of chlamydial infection. During persistent chlamydial infection, the stress protein hsp60 is synthesized continually as immunopathologic antigen. Antibodies to hsp60 are found in women with tubal occlusion, but these antibodies are not detected in women with the acute C. trachomatis infection, which indicates that hsp60 has an important role in pathogenesis of persistant chlamydial infection. Objective. The aim of this study was to determine the role of chlamydial stress proteins (heat shock proteins) in pathogenesis of ectopic pregnancy. Methods. The study included 40 women with ectopic pregnancy (experimental group) and 34 women with normal pregnancy (control group). C. trachomatis was detected in endocervical smears by direct immunofluorescence test, while specific antibodies against Chlamydia spp. and against hsp60 were detected by ELISA. Results. DIF method detected the presence of C. trachomatis in 12.5% of women with the ectopic pregnancy and 17.6% of women with normal pregnancy. IgG antibodies against Chlamydia spp. were found in 57.5% of women with the ectopic pregnancy and 26.5% of women with normal pregnancy. IgA antibodies were positive in 37.5% of women with the ectopic pregnancy and 2.9% of women with normal pregnancy. IgG antibodies against hsp60 were positive in 37.5% of women with the ectopic pregnancy and 14.7% of women with normal pregnancy. Conclusion. The results of this study have proven the correlation between the ectopic pregnancy and the presence of IgG antibodies to chlamydial hsp60.

Bacterial vaginosis is a common, complex clinical syndrome characterized by alterations in the normal vaginal flora. When symptomatic, it is associated with a malodorous vaginal discharge and on occasion vaginal burning or itching. Under normal conditions, lactobacilli constitute 95% of the bacteria in the vagina. Bacterial vaginosis is associated with severe reduction or absence of the normal H2O2­producing lactobacilli and overgrowth of anaerobic bacteria and Gardnerella vaginalis, Atopobium vaginae, Mycoplasma hominis and Mobiluncus species. Most types of infectious disease are diagnosed by culture, by isolating an antigen or RNA/DNA from the microbe, or by serodiagnosis to determine the presence of antibodies to the microbe. Therefore, demonstration of the presence of an infectious agent is often a necessary criterion for the diagnosis of the disease. This is not the case for bacterial vaginosis, since the ultimate cause of the disease is not yet known. There are a variety of methods for the diagnosis of bacterial vaginosis but no method can at present be regarded as the best. Diagnosing bacterial vaginosis has long been based on the clinical criteria of Amsel, whereby three of four defined criteria must be satisfied. Nugent’s scoring system has been further developed and includes validation of the categories of observable bacteria structures. Up­to­date molecular tests are introduced, and better understanding of vaginal microbiome, a clear definition for bacterial vaginosis, and short­term and long­term fluctuations in vaginal microflora will help to better define molecular tests within the broader clinical context.

Background/Aim. A modern approach to surgical treatment of tuboperitoneal infertility is based on laporascopic techniques. The aim of this study was to compare results of tuboperitoneal infertility treatment by the use of laparoscopy and classical laparotomy. Methods. A retrospectiveprospective study on 66 women treated operatively form tuboperitoneal infertility was performed. Data from patient's anamnesis and those related to the surgical treatment results, obtained by the use of an inquiry, were used in retrospective and prospective analysis, respectively. Chi-square test was used in statistical analysis. P value < 0.05 was considered significant. Results. Classical laparotomy was used on 34 women in a period from 1996 to 1997, while 32 women were operated laparoscopically in a period from 1999 to 2000. The results were as follows: a total number of conceived women was 16 (24%), seven in the group I (20.6%) and nine in the group II (28.1%); 13 women were with one pregnancy, six in the group I (17.6%) and seven in the group II (22%). Twice pregnant were three women, one in the group I (2.9%) and two in the group II (6.2%). The resulting pregnancies were: five women with abortion spontaneous, two in the group I (5.9%) and three in the group II (9.4%); two women with extrauterine pregnancy in the group I (5.9%); three with pretemporal birth, one in the group I (2.9%) and two in the group II (6.2%), while six women were with the temporal birth, two in the group I (5.9%) and four in the group II (12.5%). Statistical analysis showed that there was no significant difference in the results between these two groups. Conclusion. Surgical treatment of tubeperitoneal infertility, regardless of the used methods (classical laparotomy or laparoscopy) was successful in a great number of women. These methods have a great advantage over in vitro fertilization, and they should not be ignored.

An accurate, sensitive and reproducible high performance liquid chromatographic (HPLC) method for the quantification of doxycycline hyclate in pharmaceutical samples has been developed and validated. The drug and the standard were eluted from a Lichrosorb RP-8 (250 mm x 4.6 mm, 10 mm particle size) at 20°C with a mobile phase consisting of methanol, acetonitrile and 0.010 M aqueous solution of oxalic acid (2:3:5, v/v/v). The flow rate was 1.25 ml min-1. A UV detector set at 350 nm was used to monitor the effluent. Each analysis required no longer than 4 min. The limits of detection and quantification were 1.15 and 3.84 µg ml-1, respectively. Recoveries for different concentrations ranged from 99.58 to 101.93%.

The aim of this work was to develop a new kinetic spectrophotometric method for the determination of ibuprofen in pharmaceutical formulations. Ibuprofen was determined in an acidic ethanolic medium by monitoring the rate of appearance of 1-nitroso-2-naphthol, resulting from the displacement by ibuprofen of Co(III) from the tris(1-nitroso-2-naptholato)cobalt(III) complex. The optimum operating conditions regarding reagent concentrations and temperature were established. The tangent method was adopted for constructing the calibration curve, which was found to be linear over the concentration range 0.21-1.44 and 1.44-2.06 µg ml-1. The optimized conditions yielded a theoretical detection limit of 0.03 µg ml-1 based on the 3.3 S0 criterion. The interference effects of the usual excipients of powdery drugs, foreign ions and amino acids on the reaction rate were studied in order to assess the selectivity of the method. The developed procedure was successfully applied for the rapid determination of ibuprofen in commercial pharmaceutical formulations and human control serum. The unique features of this procedure are that the determination can be performed at room temperature and the analysis time is short. The newly developed method is simple, inexpensive and efficient for use in the analysis of a large number of samples.

In families of benzenoid isomers, the species with the greatest and smallest value of the Kekulé structure count (K) possess, respectively, the greatest and smallest thermodynamic stability and, respectively, the smallest and greates reactivity. In this paper the structure of the isomers with extremal K-values for the benzenoid molecules A = A(a, b, c, d, e) (with the formula C4h+2H2h+4) and B1 = B1(a, b, c, d)& B2 = B2(a, b, c, d) (with formula C4hH2h+2) were determined. The system A is obtained by attaching linear polyacene fragments of length a, b, c, and d to a linear polyacene of length e + 2, so that h = a + b + c + d + e + 2, the number of hexagons of A, is constant. The systems B1 and B2 are obtained by attaching linear polyacene fragments of length a, b, c, and d to pyrene, in two different ways, so that h = a + b + c + d + 4, the number of hexagons of B1 and B2, is constant. The main conclusion is that K is maximal if the parameters a, b, c, d differ by at most one, and that K is minimal if b, c, d are equal to zero.

A relatively complicated relation was found to exist between the quantity U recently introduced by Zenkevich (providing a measure of internal molecular energy), and the Wiener index W (measuring molecular surface area and intermolecular forces). We now report a detailed analysis of this relation and show that, in the case of alkanes, its main features are reproduced by the formula U = –αW + β + γν1; where ν1 is the number of methyl groups, and α, β and γ are constants, depending only on the number of carbon atoms. Thus for isomeric alkanes with the same number of methyl groups, U and W are linearly correlated.

Let n1(e|T) and n2(e|T) denote the number of vertices of a tree T, lying on the two sides of the edge e. Let T1 and T2 be two trees with equal number of vertices, let e be an edge of T1 and f an edge of T2. Then e and f are said to be equiseparable if either n1(e|T1) = n1(f|T2) or n1(e|T1) = n2(f|T2). If all edges of T1 and T2 can be chosen so as to form equiseparable pairs, then T1 and T2 are equiseparable trees. A number of molecular structure-descriptors of equiseparable chemical trees coincide, implying that the corresponding alkane isomers must have similar physico-chemical properties. It is shown how equiseparable chemical trees can be constructed in a systematic manner. .

Introduction. Anal atresia is a congenital anomaly, very life threatening and urgent. Surgical treatment of this anomaly consists of colostomy first, and then of anal reconstruction. Case report. We presented a 31-year old female with the surgery treatment of anal atresia in the early childhood. In the reproductive period, due to tubal infertily, the patient was included in the program of in vitro fertilization (IVF), in the Clinic for Gynecology and Obstetrics 'Narodni front', Belgrade. Within this program a long protocol of ovarian stimulation was performed. Ultrasonographic and color Doppler monitoring of the patient was applied by the use of an ultrasonographic apparatus type Siemens Acuson X 150, while any hormonal examinations were performed by an Architect Abbott unit. During the IVF program, the growth of follicules was controlled by the use of ultrasonography, microcirculation of the ovaries and the uterus was marked by a power-pulsating color Doppler, and hormonal examination was performed starting from the day of stimulation up to the day of injecting Pregnyl®. The patient was administered Suprefact® (buserelin) sc from the 21st day of the menstrual cycle, as well as from the 3rd day of the cycle, for totally 11 days. The patient was given 29 ampoules of Gonal F® (recombinant human FSH) 75 IJ im and 15 ampoules of Menopur® (menotrophin) im. Due to a modified pelvic anatomy, the left ovary aspiration was disabled, while the right ovary aspired seven oocytes successfully. Three embryos were inserted in the uterus. The delivery was performed by cesarean section. Conclusion. In the reported patient with a modified pelvic anatomy due to four corrective surgeries of anal atresia, and tubal infertility in the reproductive period, the method of choice for the realization of pregnancy was the IVF procedure. The realized pregnancy and the delivery could be considered highly successful in regard to possible risks.

All investigated extracts of red mulberry (Morus rubra L.) contain a high content of total phenols. The highest content of total phenols was shown by red mulberry in the ethanolic extract (50%). Certain extracts of the fruit of red mulberry (aqueous, ethanolic 50%, acetonic 50% and acetonic) contain very small quantities of anthocyanins. Four phenolic acids were identified in the extracts of red mulberry: chlorogenic, neochlorogenic, cryptochlorogenic acid and caffeic acid, and four flavonoids using HPLC analysis: quercetin-3-O-rutinoside, quercetin-3-O-glucoside, quercetin-3-Orhamnoside, and kaempferol-3-O-rutinoside. Cyanidin-3-O-glucoside was identified in the methanolic extract of red mulberry. The content of heavy metals (Fe, Cu, Mn, Cd, Ni, Zn and Pb) was determined using atomic absorption spectroscopy in fruits and the extracts of red mulberry. Mulberry fruit has been shown the highest content of Fe and low content of toxic metals. The content of metals is the highest in the majority of cases in the extracts of acetone and acetone 50%. The methanolic extract of red mulberry shows the antimicrobial properties against all investigated bacteria except Staphylococcus aureus. Obtained results show that fresh fruits of red mulberry and its extracts can be used in nutrition and the preparation of pharmaceutical formulations. [ABSTRACT FROM AUTHOR]

In this study, the effect of various parameters such as solvent concentration (50 and 80%), extraction temperature (30, 40, and 50°C), and solvent/solid ratio (1:20, 1:25, and 1:30 g ml−1) on the extraction yield of apigenin-glycosides from parsley were investigated. The high-performance liquid chromatography analysis of parsley extracts confirms the presence of two apigenin-glycosides: apiin and malonyl-apiin. The kinetics of extraction was described using non-stationary diffusion model and Ponomarev's model. Models have a good fit to the experimental data (root mean square: RMS<±1.6%; standard deviation: SD<±1.5%; the coefficient of determination: R2 > 0.82). The effects of the process factors on the kinetic model parameters, equilibrium constant and Gibbs free energy change were assessed using the full factorial test plan 23. [ABSTRACT FROM AUTHOR]