bluuebunny/crossref_metadata_2025_split huggingface dataset:
A theoretical and spectroscopic study of γ-crystalline and amorphous indometacin
Authors: Strachan Clare J , Rades Thomas , Gordon Keith C 
Published: January 2007

Abstract
Amorphous materials are prevalent in the pharmaceutical setting. Whether they are a help or hindrance, their physicochemical characteristics must be investigated. However, the amorphous form remains a challenge to characterise with many of its properties poorly understood. In this study, γ-crystalline and amorphous indometacin are investigated using vibrational spectroscopy and quantum chemical calculations. The structure of the single indometacin molecule and the dimer in the γ-form were optimised using density functional theory calculations. The optimised structures were similar to the conformations in the crystal form, suggesting that conformation of the molecules in the crystal may be close to the average molecular structure in less-ordered states. Infrared and Raman spectra were calculated from the optimised structures. Many modes in the calculated spectra could be matched with the experimental spectra of the γ-crystalline and amorphous forms, and a description of the matched modes has been provided. By analysis of the theoretical vibrational modes it was confirmed that the amorphous form of indometacin produced by quench cooling the melt consists predominantly of dimers, similar in structure to in the γ-crystalline form. In addition, differences in intermolecular bonding between the two forms were identified. Quantum mechanical calculations allow improved understanding of amorphous materials and their vibrational spectra.
The use of quantum chemistry in pharmaceutical research as illustrated by case studies of indometacin and carbamazepine
Authors: Gordon Keith C , McGoverin Cushla M , Strachan Clare J , Rades Thomas 
Published: January 2007

Abstract
A number of case studies that illustrate how quantum chemistry may be used in studying pharmaceutical systems are reviewed. A brief introduction to quantum methods is provided and the use of these methods in understanding the structure and properties of indometacin and carbamazepine is discussed. The use of calculated structures and molecular electrostatic potentials in developing quantitative structure-activity relationships is discussed along with the use of computation chemistry to predict spectroscopic properties.
2-Ethylhexyl-2,4,5-trimethoxycinnamate and di-(2-ethylhexyl)-2,4,5-trimethoxybenzalmalonate as novel UVA filters
Authors: Monhaphol Thitinun , Albinsson Bo , Wanichwecharungruang Supason Pattanaargson 
Published: January 2007

Abstract
A series of 2-ethylhexylmethoxy substituted cinnamates and benzalmalonates have been synthesized and characterized. 2-Ethylhexyl-2,4,5-trimethoxycinnamate (E8) and di-(2-ethylhexyl)-2,4,5-trimethoxybenzalmalonate (B8) show UVA absorption with high molar absorption coefficients (12000-14000 cm−1 M−1 at 350 nm). E8 undergoes trans to cis photoisomerization under UVA exposure causing the decrease in UV absorption efficiency. E8 is more photostable than butyl methoxydibenzoylmethane (BMDBM). For example, 41.64 J cm−2 UVA irradiation produces 20 ± 2% and 25 ± 2% loss in UV absorption for E8 and BMDBM, respectively. Similar irradiation produces no change in the UV absorption of B8. Both the oily liquid E8 and the yellow solid B8 can be dissolved in various organic solvents, ranging from methanol to hexane, various silicone fluids and 2-ethylhexyl-4-trimethoxycinnamate (EHMC, a widely used UVB filter). A liquid broadband filter comprising B8 and EHMC shows excellent photostability in both UVB and UVA regions.
Gastroprotective and cytotoxic effect of semisynthetic ferruginol derivatives
Authors: Areche Carlos , Rodríguez Jaime A , Razmilic Iván , Yáñez Tania , Theoduloz Cristina , Schmeda-Hirschmann Guillermo 
Published: January 2007

Abstract
The gastroprotective abietane diterpene ferruginol has been shown to present high cytotoxicity. In order to obtain active compounds with less cytotoxicity, 18 semisynthetic ferruginol derivatives and totarol were assessed for their gastroprotective effects in the HCl/ethanol-induced gastric lesion model in mice, as well as for cytotoxicity in human gastric epithelial cells (AGS) and human lung fibroblasts (MRC-5). At 20 mg kg−1, the greatest gastroprotective effects were provided by abieta-8,11,13-triene (1), abieta-8,11,13-trien-12-yl-2-chloropropanoate (8), abieta-8,11,13-trien-12-yl propenoate (9), 12-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyloxy)-abieta-8,11,13-triene (17) and 12-(β-D-galactopyranosyloxy)-abieta-8,11,13-triene (18), all of which were as active as the reference drug lansoprazole at 20 mg kg−1, reducing gastric lesions by 69, 76, 67, 72 and 61%, respectively. No relation was observed between lipophilicity and the gastroprotective effect. Compounds that showed the greatest cytotoxicity towards AGS cells were ferruginol (2), the corresponding formate (5), acetate (6), propionate (7), 8, 9, 12-(β-D-glucopyranosyloxy)-abieta-8,11,13-triene (16), 18 and totarol (20) (IC50 18–44 μM). Ferruginol and compounds 5–9, 16, 18 and 20 were the most toxic compounds against fibroblasts (IC50 19–56 μM), with a correlation to AGS cells. The derivative 19 was much more active against AGS cells than towards fibroblasts. The best activity/cytotoxicity ratio was found for compound 17, with a lesion index comparable with lansoprazole at 20 mg kg−1 and cytotoxicity &gt;1000 μM towards MRC-5 and AGS cells, respectively. In conclusion, some derivatives showed a better gastroprotective effect/cytotoxicity ratio than the parent compound ferruginol. A total of 13 new compounds are reported here for the first time.
Ameliorating effects of essential oil from Acori graminei rhizoma on learning and memory in aged rats and mice
Authors: Zhang Hong , Han Ting , Yu Cheng-Hao , Rahman Khalid , Qin Lu-Ping , Peng Cheng 
Published: January 2007

Abstract
Although there are normal cognitive changes that take place as a person becomes older, ageing in humans is generally associated with a deterioration of cognitive performance, in particular of learning and memory. There are a number of herbal medicines that are reported to improve brain function and intelligence. In the present study, the ameliorating effects of an essential oil extracted from Acori graminei rhizoma on learning and memory in aged, dysmnesia rats and mice were determined using the step-down passive avoidance test and Y maze. Oral administration of the essential oil (0.02, 0.04 and 0.08 g kg−1) to rats for 30 days and to mice for 15 days improved the latency and number of errors in aged, dysmnesia rats and mice. The cerebral neurotransmitters in aged rats given the essential oil (0.02, 0.04, 0.08 g kg−1) for 30 days were also investigated, and increased levels of norepinephrine, dopamine and serotonin, and decreased levels of acetylcholinesterase activity were found. The results suggest that the essential oil improves cognitive function in aged animals possibly by increasing norepinephrine, dopamine and serotonin relative levels, and by decreasing the activity of acetylcholinesterase in the cerebra.
Biocompatibility of polypyrrole particles: an in-vivo study in mice
Authors: Ramanaviciene Almira , Kausaite Asta , Tautkus Stasys , Ramanavicius Arunas 
Published: January 2007

Abstract
The objectives of this study were the chemical synthesis of polypyrrole particles, the investigation and estimation of the impact of polypyrrole particle concentration, and the evaluation of the effect of duration of treatment on immune-related haematological parameters and peritoneum cells in mice. The results showed that chemically prepared polypyrrole particles did not have any detectable cytotoxic effect on mouse peritoneum cells. Polypyrrole particles did not induce any allergic response, nor did they affect spleen, kidney or liver indexes. Moreover, no effect of polypyrrole particles on immune-related haematological parameters was observed. No inflammation was detected in the peritoneum of mice after a 6-week period of treatment with polypyrrole particles. In conclusion, chemically synthesized polypyrrole particles showed good biocompatibility in mice and are attractive candidates for biomedical applications in-vivo.
Simultaneous determination of androstenedione and testosterone in human serum by liquid chromatography-tandem mass spectrometry
Authors: Gallagher L M , Owen L J , Keevil B G 
Published: January 2007

Background: We aimed to develop a sensitive assay to quantitate serum concentrations of both androstenedione and testosterone within the female range simultaneously, using liquid chromatography-tandem mass spectrometry (LC-MS/MS) for use in the routine clinical laboratory and to compare this method with immunoassay. Method: Samples (200 μL) were prepared by liquid-liquid extraction using (1 mL) methyl-tert-butyl-ether. Deuterated androstenedione and testosterone were used as internal standards. Results: The standard curve was linear to 50 nmol/L, the lower limit of quantitation was 0.25 nmol/L, and intra-and inter-assay coefficients of variation were < 10% for both androgens over the range 0.3-35 nmol/L. There was a poor relationship between the LC-MS/MS and the radioimmunoassay methods for androstenedione with the LC-MS/MS generally giving lower results. For testosterone, the LC-MS/MS and immunoassay methods compared well at all concentrations. However, when female samples only were examined, the agreement deteriorated. Conclusions: We have developed a sensitive and precise LC-MS/MS method, which gives more accurate results for all androstenedione measurements and low testosterone concentrations than immunoassay.
Elevated serum dipeptidyl peptidase IV activity in patients with chronic tonsillitis
Authors: Vlahović P , Avramović V , Stanković M , Savić S , Todorović M 
Published: January 2007

Background: Palatine tonsils represent the first place of contact for a variety of antigenic substances present in air and food. Upon antigen stimulation, the interactions between T and B lymphocytes in the tonsil are known to depend on the expression of different co-stimulatory molecules, including proteolytic ectoenzymes. Dipeptidyl peptidase IV (DPP IV) and aminopeptidase N (APN), as T lymphocyte co-stimulatory molecules, participate in the regulation of the immune response during inflammation. Methods: In this study, the serum and lymphocyte enzymatic activity of DPP IV and APN was investigated in 32 patients, 13 with recurrent tonsillitis (RT) and 19 with tonsillar hypertrophy (TH), before and one month after tonsillectomy. The enzymatic activity of DPP IV and APN in tonsillar lymphocytes and serum was determined kinetically at 37°C using Gly-Pro- p-nitroanilide (for DPP IV) and Ala- p-nitroanilide (for APN) as chromogenic substrates. Results: Significantly higher serum DPP IV and APN activities ( P<0.001) were found in TH patients compared with those with RT before tonsillectomy. DPP IV activity in TH patients was also elevated compared with the control of the same age ( P<0.001), whereas the activity of APN was the same as the control group. The activity of both enzymes was the same as of controls after tonsillectomy. In addition, the results show that DPP IV and APN activities in serum decrease significantly with age. Tonsillar lymphocytes demonstrated a wide range of DPP IV and APN activities without significant differences between the investigated groups. Conclusion: An increased serum DPP IV activity was observed in TH patients compared with both RT patients and controls before tonsillectomy. After tonsillectomy, all activities were similar. The results suggest that serum DPP IV activity may have potential as a diagnostic marker for patients with TH.
The angiotensin II type 2 receptor gene polymorphism and body mass index in healthy Japanese women
Authors: Kotani Kazuhiko , Sakane Naoki , Saiga Kyoko , Tsuzaki Kokoro , Sano Yoshiko , Mu Haosheng , Kurozawa Youichi 
Published: January 2007

Background: Angiotensin II (AngII), through the AngII type 2 receptor (AT2-R), might exert some effect on adipocyte-and lipogenesis-related biology. The Adenine/Cytosine 3123 (A/C3123) polymorphism in the AT2-R gene is reportedly involved in some diseases, such as hypertension. Methods: A total of 201 healthy Japanese women (mean age 43.2 years) were enrolled in the study to investigate the association among the AT2-R A/C3123 polymorphism detected by polymerase chain reaction methods, body mass index (BMI) and other obesity-linked metabolic parameters (blood pressure, serum lipid/lipoprotein, plasma glucose). Results: Homozygotes of the C-allele in the AT2-R A/C3123 polymorphism were associated with small but significant increases in BMI levels. There were no differences between genotype-based groups in the obesity-linked metabolic parameters. Conclusion: These findings suggest that the AT2-R A/C3123 polymorphism could be a polymorphic marker related to BMI in Japanese women.
Effect of albumin concentration on serum cortisol measured by the Bayer Advia Centaur assay
Authors: Barnes S C , Swaminathan R 
Published: January 2007

Introduction: A poor comparison was seen between the Bayer Advia Centaur and the Roche Elecsys cortisol methods using samples sent to the laboratory for cortisol analysis. They were predominantly from patients attending the Endocrine outpatients clinic or patients in the intensive therapy unit. We investigated the effect of albumin concentration on the performance of both assays. Methods: For the samples used in the patient comparison, the laboratory database was searched for any concomitant albumin concentrations (Beckman LX20 BCP method). A series of recovery experiments were performed combining samples with normal albumin and undetectable cortisol concentrations with samples with detectable cortisol but low albumin concentrations. Results: Albumin concentration accounts for almost 50% of the variation in the difference between the two methods. The Bayer Advia Centaur method shows significant under-recovery at albumin concentrations lower than 24 g/L. Conclusion: This under-recovery will significantly affect the diagnosis of adrenal insufficiency in critically ill patients with low albumin concentrations.
Autoantibodies against tumour suppressor protein p53 in pleural effusions of patients with tuberculosis pleurisy
Authors: Wang L , Chang Y-H , Lee Y-L , Shih C-M , Hsu Y-T , Shen G-H , Haung M-L , Shiau M-Y 
Published: January 2007

Background: Autoantibodies against the p53 proteins (p53 Abs) can be detected in the serum, ascites, saliva and pleural effusions of various malignant patients. It is suggested that p53 Abs in pleural effusions might have some value for tumour diagnosis, prognosis or monitoring. The present study investigated the prevalence of p53 Abs in the pleural effusions of 90 patients with various diseases. Methods: Patients with suspicious pleural effusions in chest film received thoracocentasis and their pleural effusions were collected. The presence of p53 Abs in effusion was detected by immunoblotting. Differences of p53 Abs with respect to the patient's age, gender, white blood cell count, lactate dehydrogenase, total proteins and adenosine deaminase scores were calculated by -2-test. Results: p53 Abs were detected in 14.4% (13/90) of our patients, with prevalences of 10.5% (6/57) and 21.2% (7/33) among patients with benign and malignant diseases, respectively. Notably, 16.1% (5/31) of patients with tuberculosis pleurisy were positive for p53 Abs. These five patients had no history of cancer and, so far, have had no manifestations related to tumorigenesis. Conclusions: As far as we know, this is the first report regarding the detection of p53 Abs in pleural effusions from patients with tuberculosis pleurisy.
The influence of a cooked-meat meal on estimated glomerular filtration rate
Authors: Preiss David J , Godber Ian M , Lamb Edmund J , Dalton R Neil , Gunn Ian R 
Published: January 2007

Background: Chronic kidney disease (CKD) is an important but under-recognized condition. Recent national guidelines have recommended that biochemistry laboratories report estimated GFR (eGFR) to improve diagnosis of CKD and facilitate disease staging and management. Previous reports have suggested that intake of large amounts of cooked meat can lead to a significant increase in serum creatinine concentration. Methods: Participants ( n = 32), consisting of 17 healthy volunteers and 15 outpatients, were recruited. Measurement of serum creatinine (kinetic Jaffe method, enzymatic, isotope-dilution mass spectrometry [IDMS]) and cystatin C, and calculation of eGFR were carried out before (i) and after a meal containing cooked meat (ii) and a meat-free meal (iii). Results: Following intake of cooked meat, median serum creatinine concentration (kinetic Jaffe) increased from 80.5 µmol/L preprandially to 101.0 µmol/L 1-2 h postprandially ( P<0.0001), and 99.0 µmol/L 3-4 h postprandially ( P<0.0001). Median eGFR decreased from 84.0 mL/min/1.73 m2 preprandially to 59.5 mL/min/1.73 m2 1-2 h postprandially ( P<0.0001), and 64.0 mL/min/1.73m2 3-4 h postprandially ( P<0.0001). Consumption of non-meat-containing meals had little impact on serum creatinine (kinetic Jaffe) and eGFR. Changes in serum creatinine were similar using all three methods, and cystatin C concentration was generally uninfluenced by food intake. Conclusions: Intake of cooked meat has a significant effect on serum creatinine concentration and eGFR. Misclassification of CKD is possible if measurements are made after meals containing cooked meat. Clinicians should ensure that CKD classification is based on samples taken in the appropriate conditions: either fasting or after avoidance of cooked meat on the day of sampling. National guidelines which overlook this factor should be revisited.
Steatosis and hepatic markers before and shortly after bariatric surgery
Authors: de Abreu M R A , Ramos A P P , Vendramini R C , Brunetti I L , Pepato M T 
Published: January 2007

Background We present new findings on liver steatosis detected in a group of 20 morbidly obese patients who were reassessed shortly after bariatric surgery (BS) by assaying hepatic markers in their serum. Methods: We assayed aspartate aminotransferase (AST), alanine aminotransferase, lactate dehydrogenase, alkaline phosphatase, γ-glutamyl transferase ( γ-GT), cholinesterase, cholesterol, total protein, and albumin, and measured the weight and the body mass index (BMI) of patients, before and one and three months after surgery. Results: There were significant reductions in BMI following surgery and also falls in transaminases and γ-GT activities three months after BS. No changes occurred in other parameters between periods, except that cholesterol was above reference values before BS and fell to normal levels three months after BS. Conclusions: We suggest that before undergoing surgery, the patients suffered from slight steatosis, while after BS the reduction in AST and γ-GT indicated that this condition was corrected within three months. Moreover, these enzymes may be useful markers for excess fat in the liver.
Laboratory testing for C1 inhibitor deficiency: a comparison of two approaches to C1 inhibitor function
Authors: Gompels M M , Lock R J 
Published: January 2007

Background: C1 inhibitor deficiency may be hereditary or acquired. It is characterized by absent or poorly functioning C1 inhibitor. The disorder is rare, with prevalence estimated at 1/50,000. The very low incidence of the condition makes the sensitivity and specificity of assays used particularly important. Two different methods are commercially available to measure C1 inhibitor function. There are few data comparing these assays. Methods: Two assays of C1 inhibitor function (C1 inhibitor-C1s complex formation or inhibition of C1 esterase cleavage of artificial substrate [colorimetric]) were compared in 71 patients (28 hereditary angioedema, 2 acquired angioedema and 41 controls). Results: Qualitatively, the two assays showed good correspondence (92%). Six of 71 results were discordant. Correlation in quantitative terms was moderate ( R = 0.81). Conclusions: Both assays show high sensitivity for hereditary/acquired angioedema. The colorimetric assay is more prone to false-positive results. However, clinical interpretation is not adversely affected.
Oxidative and nitrosative stress in acute ischaemic stroke
Authors: Şeneş Mehmet , Kazan Nuran , Coşkun Özlem , Zengi Oğuzhan , Inan Levent , Yücel Doğan 
Published: January 2007

Background: Increased nitric oxide (NO) production may result in further brain damage via nitric oxide synthase uncoupling in patients with acute ischaemic stroke by increasing free radical formation and oxidative stress. In this connection, we measured nitrite and nitrate (NO metabolites), ischaemia-modified albumin (IMA) and thiobarbituric acid-reactive substances (TBARS) in patients with ischaemic stroke. Methods: We studied 41 patients with ischaemic stroke (22 men and 19 women, aged 65-13 years) and 37 age- and sex-matched controls (22 men and 15 women, aged 65-8 years). Blood samples were drawn within the first 24 h from the onset of symptoms in the patient group. Fasting morning samples were used in the control group. Concentrations of nitrite and nitrate were determined by Griess reagent; concentrations of IMA were determined by the albumin cobalt-binding test; and concentrations of TBARS were determined colorimetrically by thiobarbituric acid. Results: Nitrate, IMA and TBARS concentrations were significantly increased compared with controls ( P<0.005, P<0.001, and P=0.01, respectively). Conclusions: Patients with acute ischaemic stroke exhibit abnormalities in a range of markers of increased nitrosative and oxidative stress. These abnormalities may contribute to greater brain damage in patients with acute ischaemic stress.
Managing and analysing a large health-care system database for predicting in-hospital mortality among acute myocardial infarction patients
Authors: Bae Sejong , Zhang Huiling , Rivers Patrick A , Singh Karan P 
Published: January 2007

There is increasing interest in the identification of predictors of risk for in-hospital mortality due to acute myocardial infarction (AMI). This study identified significant predictors of in-hospital mortality among AMI patients using a patient level clinical database. The study population consisted of 4167 cases admitted between October 1999 and April 2001 with a principal diagnosis of AMI to 36 hospitals in three US states. Of the 182 available variables in the clinical data set, 30 variables were used as candidate predictors, and 19 showed significant univariate association with AMI in-hospital mortality. By applying multiple logistic regression and stepwise selection, a final prediction model for AMI in-hospital mortality was developed. Variables included in the final model were age, arrived from cardiac rehabilitation centre, cardiopulmonary resuscitation (CPR) on arrival, Killip class, AMI with co-morbid conditions, AMI with complications, percutaneous transluminal coronary angioplasty (PTCA) performed, β-blockers given, angiotensin-converting enzyme (ACE) inhibitors given, Plavix given. A 10-variable in-hospital mortality prediction model for AMI patients, which includes both risk factors and beneficial treatment procedures, was developed. x2 goodness of fit test suggested a good fit for the model.