Lowdin Atornic Charges for Modeling Long Range Deuteriurn Isotope Shifts in C-13 NMR Spectra of Binuclear Arornatic Compounđs

An approach for modeling long range deuterium isotope effects on C-13 chemical shifts, based on ab initio calculations of the differences of atomic charges between parent and deuterated molecules, is proposed. The total atomic charges were calculated for a series of molecules consisting of two benzene rings linked direct1yor via different groups, the so called binudear aromatic molecules: biphenyl, trans-stilbene, cis-stilbene, diphenylacetylene, diphenylbutadiene and their 4-deuterated derivatives. The basis sets used were: STO-3G, 6-31G, 6-31G** and MIDI. The deuteration site, i.e. C-D bond was simulated by the shortening of the corresponding C-H bond length by 0.012 A or by the reduction of CCH in-plane or out-of-plane bending angle by 1.3° and 2°, respectively. Calculations were performed both for the X-ray geometries and 6-31G fully optimized geometries. The charge differences from Lčwdin but not from Mulliken population analysis, calculated with 6-31G, 6-31G**and MIDI basis sets, showed good correlaation with the measured longrange deuterium isotope effects on C-13 chemical shifts of C-atoms, five, six, seven, eight, ten and twelve bonds away from the site of deuteration. This correlation holds only for bond shortening but not for bending angle changes, which corresponds to the predominance of stretching over bending mode contributions to isotope effects. The vibrational analysis (6-31G) revealed no coupling of C-D stretching with the vibrations of remote C-atoms. Therefore, we assume that the symmetry breaking due to unsymmetrical deuterium substitution produces a small electric dipole moment by an unbalance in the normal vibrations which in turn polarizes n-electrons, giving rise to charge changes throughout the molecule. Calculated charge redistribution due to deuterium, experimentally also observed by microwave spectroscopy, might induce long-range deuterium isotope effects on C-13 chemical shifts in agreement with the postulated C-C n-bond polarization contribution to C-13 chemical shif

Neuroretinitis associated with cat-scratch disease: a case report

U studenom 2003. godine u Centralnoj prijamnoj ambulanti Klinike za infektivne bolesti »Dr. Fran Mihaljević«, Zagreb liječena je bolesnica s vitritisom i stražnjim uveitisom oba oka te neuroretinitisom lijevog oka, nastalim tijekom bolesti mačjeg ogreba (BMO). Slabljenje vida nastalo je istovremeno s otokom limfnog čvora u aksili, tri tjedna nakon ogreba mačke. Nakon pregleda u jednoj zagrebačkoj klinici za očne bolesti, bolesnica je upućena u našu Kliniku radi etiološke dijagnostike i preporuke za antimikrobno liječenje. Idućeg dana hospitalizirana je na Klinici za očne bolesti. Za vrijeme hospitalizacije liječena je azitromicinom peroralno tijekom pet dana prema preporuci infektologa, uz lokalnu i parenteralnu terapiju kortikosteroidima. Bolest je imala povoljan ishod. Ovo je prvi slučaj neuroretinitisa nastalog tijekom BMO koji je dijagnosticiran u ovoj Klinici, u suradnji s oftalmolozima. Dijagnoza se temeljila na epidemiološkoj anamnezi, regionalnom limfadenitisu s odgovarajućim citološkim nalazom punktata i serološkoj potvrdi protutijela na Bartonellu henselae.In November 2003, a 32-year-old female patient with vitritis and uveitis (pars planitis) of both eyes and neuroretinitis of the left eye, associated with cat-scratch disease (CSD) was treated at the Central Admissions Department of the University Hospital for Infectious Diseases »Dr. Fran Mihaljevic«, Zagreb. Impaired vision occurred simultaneously with axillar lymph node swelling, three weeks after cat scratch. After the patient was examined at the Ophthalmology Clinic in Zagreb, she was referred to our Hospital for etiological diagnostics and recommendation for antimicrobial treatment. The following day the patient was hospitalized at the Ophthalmology Clinic. During hospitalization she was treated with azithromycin p.o. for five days according to recommendation by the infectious disease specialist, with local and parenteral corticosteroid therapy. The disease had favorable outcome. This is the first case of neuroretinitis associated with CSD that was diagnosed in our Hospital in collaboration with colleagues ophthalmologists. The diagnosis was based on epidemiological data, regional lymphadenitis with corresponding cytological finding and serological confirmation of antibodies to Bartonella henselae

The Synthesis of some B6 Vitamin Halophosphates

A series of new halo-derivates of pyridoxine-3-O- or 5’-0-phosphates and pyridoxal-3-O- or 5’-0-phosphates have been synthesized. In the reaction of partially protected pyridoxine and pyridoxal (3-5) with phosphorusoxychlo- ride in the presence of triethylamine, the following dichlorophosphates were obtained: 3,4’-0-isopropylidenepyridoxine-5’-0-dichlorophosphate (6), 4,5’-0- isobutilidenepyridoxine-3-O-dichlorophosphate (7), and monoethylacetal-3-O- dicholorophosphate (8). Dichlorophosphates 6-8 reacted with NaF under catalytic action of 18-crown-6-ether, giving the corresponding difluorophos- phates 14-16. The 3,4’-0-isopropyiidene pyridoxine-5’-0-difluorophosphate (14), 4’,5’-isobutilydene-3-0-difluoro-phosphate (15) and monoethylacetal-3-O-di- fluorophosphate (16), in the reaction with aniline, yielded the corresponding monofluorophosphates in the form of aniline salts (17-19). The direct fluor- ination of pyridoxal-5’-phosphate with dinitrofluorobenzene yielded pyridox- al-5’-0-monofluorophosphate (I) which was isolated as cyclohexylamine salt (2)

Epidemiologic characteristics of campylobacteriosis in hospitalized patients

Među 1632 bolesnika s kampilobakteriozom hospitalizirana od 1994.–2002. godine, nije utvrđen porast udjela kampilobakterioza u odnosu na sve druge uzročnike proljeva (p=0,333), niti u odnosu na salmoneloze (p=0,751), te je utvrđen porast bolesnika s C. jejuni (71,7%) u odnosu na one s C. coli (28,3%) infekcijom (p<0,001). Najviše je bolesnika u dobnoj skupini mlađih od tri godine (38,5 %), zatim u skupini 18–29 g. (9,9 %). Mu{karci prevladavaju u svim dobnim skupinama, osim u najstarijoj (≥60 g.) (p<0,001). Značajno najveći broj bolesnika je hospitaliziran u toplijim mjesecima godine; 14,3% bolesnika s C. jejuni tijekom lipnja, a po 11,5 % bolesnika s C. coli u lipnju i kolovozu (p<0,001). U skupinama seoskog, prigradskog i gradskog stanovništva je omjer bolesnika s C. jejuni i C. coli infekcijom podjednak (p=0,289). Bolest se u 83,9% bolesnika javila sporadično, a u 13,1% bolesnika nakon putovanja. Pohađanje kolektiva se pokazalo značajnim u odnosu na epidemijski oblik pojavnosti bolesti (p<0,001).Among 1632 patients with campylobacteriosis hospitalized in the period from 1994–2002, we did not record an increase in the ratio of campylobacteriosis compared to all other causative agents of diarrhoeal diseases (p=0.333), nor in comparison to salmonelloses (p=0.751), but a significant increase in the number of C. jejuni (71.7%) compared to C. coli infections (28.3 %) was noticed (p<0.001). The majority of patients belonged to age group of three years and younger (38.5 %), and to 18 –29 years group (9.9 %), respectively. Males predominated in all age groups, except in the oldest one (≥60 years) (p<0.001). Significantly highest number of patients was hospitalized during warm months of the year; 14.3% patients with C. jejuni infection during June, and 11.5 % of patients with C. coli infection in both June and August (p<0.001). In the groups of rural and urban population, the difference in the ratio between C. jejuni and C. coli infections was not recorded (p=0.289). The disease appeared in 83.9% of patients sporadically, and in 13.1% after travelling. Community setting was a significant factor in epidemic pattern of the disease (p<0.001)

Clinical characteristic of campylobacteriosis in hospitalised patients

Bolest izazavana gram-negativnim bakterijama iz roda Campylobacter u ljudi najčešće prolazi kao akutna proljevna bolest u trajanju do tjedan dana. Komplikacije bolesti su rijetke, a najznačajnije su među njima sepsa, bakterijemija s vancrijevnim žarištima zaraze, septički pobačaj, te imunološki uvjetovan Guillain-Barréov sindrom. Među 1632 bolesnika s kampilobakteriozom hospitalizirana od 1994.–2002. godine analizom pojedinih kliničkih parametara logističkom regresijom uočeno je značajno duže trajanje proljeva u bolesnika zaraženih s C. jejuni (p = 0,014, OR 1,06, 95 % CI 1,01–1,11). Komplikacije bolesti su zabilježene u 4,6 % bolesnika, a smrtni ishod ili naknadna hospitalizacija zbog Guillain-Barréovog sindroma u klinikama zagrebačkog područja nisu u njih zabilježeni. S učestalošću od 7,2 % komplikacije su bile značajno češće u dobnoj skupini mlađih od tri godine (p = 0,010). Odgovarajućim antimikrobnim lijekom je liječeno 78,7 %, neodgovarajućim antimikrobnim lijekom 6,7 %, a simptomatski 14,6 % bolesnika. Kliničke osobine u naših bolesnika s kampilobakteriozom ne odudaraju znatnije od onih opisanih u populacijama razvijenih zemalja. Kao osobitost bilježi se česta primjena antimikrobnog liječenja, a azitromicin, kojeg je dobijalo 46,4 % bolesnika liječenih odgovarajućim antimikrobnim lijekom, je najčešće primjenjivani lijek.Diseases caused by gram-negative bacteria from genus Campylobacter in humans are most often presented as an acute diarrhoeal illness, which lasts up to seven days. Complications are rare, and among them the most important are: sepsis, bacteremia with extraintestinal sites of infection, septic abortion, and immunologically triggered Guillain-Barré syndrome. Among 1632 hospitally treated patients in the period from 1994–2002, the analysis of a particular clinical parameters using logistic regression showed significantly longer duration of diarrhoea among patients with C. jejuni infection (p = 0.014, OR 1.06, 95 % CI 1.01–1.11). Disease complications were observed in 4.6 % patients, and no fatalities or hospitalisations of observed patients due to Guillain-Barré syndrome in any of the hospitals from Zagreb region were recorded. Complications were significantly more frequent (7.2 %) in the age group younger than three years (p = 0.010). Adequate antimicrobial treatment received 78.7 % of patients, unadequate antimicrobial treatment 6.7 %, and 14.6 % of patients were treated symptomaticaly. Clinical characteristics in our patients with campylobacteriosis do not differ significantly from those described in populations of developed countries. As a peculiarity, a common use of antimicrobial therapy is recorded, and azithromycin, used in 46.4 % of patients treated with adequate antimicrobial treatment, was the most frequently used drug

Research on the effectiveness and tolerability of vaginal administration of probiotic Lactobacillus acidophilus in women with symptoms of colpitis

Probiotici su živi mikroorganizmi koji primijenjeni u dostatnoj količini mijenjaju sastav i metaboličku aktivnost mikroflore ili utječu na imunološki sustav što djeluje povoljno na zdravlje čovjeka. Lactobacillus acidophilus je najbolje proučena acidofilna bakterija koju prirodno nalazimo u jogurtu i acidofilnom mlijeku. Cilj ovog ispitivanja je bio istražiti djelotvornost i podnošljivost vaginalne primjene probiotika Lactobacillus acidophilus u bolesnica sa simptomima kolpitisa. U ovom prospektivnom ispitivanju djelotvornosti i podnošljivosti sedmodnevne primjene Lactobacillus acidophilus solucije za vaginalnu primjenu u žena s kolpitisom – probiotik Lactobacillus acidophilus se pokazao djelotvoran s obzirom da je 42 od ukupno 50 liječenih žena bilo klinički izliječeno. Klinički uspjeh bio je češći u žena iznad 50 godina starosti, te u žena koje su imale simptome iritacije i svrbeža. Lactobacillus acidophilus solucija za vaginalnu primjenu se pokazala izrazito podnošljiva s obzirom da niti jedna od 50 liječenih žena nije imala nuspojave liječenja.Probiotics are live microorganisms which, when administered in adequate amounts, change the structure and metabolic activity of human microflora or affect the immune system in a way beneficial for human health. Lactobacillus acidophilus is the most studied acidophilus bacteria that is naturally found in yogurt and acidophilus milk. The aim of this research was to investigate the effectiveness and tolerability of vaginal administration of probiotic Lactobacillus acidophilus in patients with symptoms of colpitis. In this prospective research on the efficacy and tolerability of Lactobacillus acidophilus vaginal solution used for 7 days in women with colpitis – probiotic Lactobacillus acidophilus has proved effective in 42 out of 50 treated women. Clinical success was more common in women over 50 years of age and in women with symptoms of irritation and pruritis. Lactobacillus acidophilus vaginal solution has proved especially tolerable since not one among 50 treated women experienced treatmant side effects

Recommendations for the diagnosis of pediatric tuberculosis

Tuberculosis (TB) is still the world's second most frequent cause of death due to infectious diseases after HIV infection, and this has aroused greater interest in identifying and managing exposed subjects, whether they are simply infected or have developed one of the clinical variants of the disease. Unfortunately, not even the latest laboratory techniques are always successful in identifying affected children because they are more likely to have negative cultures and tuberculin skin test results, equivocal chest X-ray findings, and atypical clinical manifestations than adults. Furthermore, they are at greater risk of progressing from infection to active disease, particularly if they are very young. Consequently, pediatricians have to use different diagnostic strategies that specifically address the needs of children. This document describes the recommendations of a group of scientific societies concerning the signs and symptoms suggesting pediatric TB, and the diagnostic approach towards children with suspected disease

The Communication of Corporate-NGO Partnerships: Analysis of Sainsbury’s Collaboration with Comic Relief.

This study focuses on CSR communication using the example of Corporate-NGO partnership between British supermarket chain Sainsbury’s and Comic Relief. Questionnaires were distributed to 40 participants asking them about their consumer behaviour and opinion on partnerships. Using thematic analysis, two main themes have been identified in the data set: some consumers are sceptical towards cross sector partnerships because they assume selfish reasons behind the collaboration and view them as corporate PR tool. On the other hand, the majority of consumers evaluate Corporate-NGO Partnerships as appropriate and a gain for society at large. The analysis showed that Sainsbury’s customers know about the partnership with Comic Relief while non-customers lack awareness, and that the most successful means of communication of partnerships is the supermarket promotion