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QSAR & DOCKING APPROACH - POTENTIAL WAY TO NEW DRUG DEVELOPMENT Nature Precedings
Ajeet Ajeet.
With today's need for discovering and developing new drug molecules, it is necessary to accept ways to save time and wet lab essentials. To this end, the QSAR and molecular docking approach is used widely by us. This poster describes steps for developing a new or modified moiety of a drug molecule.

Tipo: Poster Palavras-chave: Pharmacology; Bioinformatics.
Ano: 2012 URL: http://precedings.nature.com/documents/7071/version/1
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3D models of lamprey corticoid receptor complexed with 11-deoxycortisol and deoxycorticosterone Nature Precedings
Michael E. Baker; Kayla Y. Uh; Paiyuam Asnaashari.
The serum of Atlantic sea lamprey, a basal vertebrate, contains two corticosteroids, 11-deoxycortisol and deoxycorticosterone. Only 11-deoxycortisol has high affinity [Kd~3 nM] for the corticoid receptor [CR] in lamprey gill cytosol. To investigate the binding of 11-deoxycortisol to the CR, we constructed 3D models of lamprey CR complexed with 11-deoxycortisol and deoxycorticosterone. These 3D models reveal that Leu-220 and Met-299 in lamprey CR have contacts with the 17[alpha]-hydroxyl on 11-deoxycortisol. Lamprey CR is the ancestor of the mineralocorticoid receptor [MR] and glucocorticoid receptor [GR]. Unlike human MR and human GR, the 3D model of lamprey CR finds a van der Waals contact between Cys-227 in helix 3 and Met-264 in helix 5. Mutant...
Tipo: Manuscript Palavras-chave: Cancer; Developmental Biology; Pharmacology; Bioinformatics; Evolutionary Biology.
Ano: 2011 URL: http://precedings.nature.com/documents/6216/version/1
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Diet transition to a high-fat diet for 3 weeks reduces brain omega-3-fatty acid levels, alters BDNF signaling and induces anxiety & depression-like behavior in adult rats Nature Precedings
Sandeep Sharma; Yumei Zhuang; Fernando Gomez-Pinilla.
Background: The consumption of diets high in calories and low in nutrient value is becoming increasingly common in modern society, which can lead to metabolic disorders like diabetes and obesity, and potentially to psychiatric disorders. We have performed studies to assess how the shift from a healthy diet rich in omega-3 fatty acids to a diet rich in saturated fatty acid affects the substrates for brain plasticity and function, and anxiety and depression-like behavior. Methods: Pregnant rats were fed with omega-3 supplemented diet from their 2nd day of gestation period as well as their male pups for 12 weeks. Afterwards, the animals were randomly assigned to either a group fed on the same diet or a group fed on a high-fat diet (HFD) rich in saturated fats...
Tipo: Manuscript Palavras-chave: Developmental Biology; Neuroscience; Pharmacology.
Ano: 2012 URL: http://precedings.nature.com/documents/6950/version/1
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Mummification in a Bitch: A case report Nature Precedings
Perumal P; Venkateswaralu B; D.N. Mohanty; Srinibas Das; Ashok Kumar Barik; P.C. Mishra.
A pug aged 5 years was admitted in the Lyka pet clinic with difficulty in parturition. Breeding history of the dog was collected from the owner. X-ray was conducted which confirmed the presence of foetus. The bitch was manually handled to relieve the Dystocia following intravenous drip of N.S.S. and oxytocin. In the vent of unsuccessful attempt the bitch was surgically operated for C.S. and six fetuses of which four normal and two mummified were relieved. Routine post operative care were undertaken and the bitch recovered normally with out any complication. Photographic recording was also made during the recovery of mummified foetus.
Tipo: Presentation Palavras-chave: Microbiology; Pharmacology.
Ano: 2012 URL: http://precedings.nature.com/documents/7063/version/1
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Obesity care pathway Nature Precedings
Phillipa Hobson; Abdallah Mangoud.
This paper recognises that obesity is a growing problem within the UK with Britain with one of the highest rates for overweight children in Europe and with one in three adults predicted to be obese by 2012. Within the UK, nearly 25 per cent of men and women are now obese which has created enormous implications for health service providers (NICE, 2006). This paper focuses specifically on North East Lincolnshire where life expectancy is less than the national average with males (76) and females (80.8). Within North East Lincolnshire we developed an evidence-based adult obesity care pathway based on the NICE obesity guidance, incorporating local referral criteria and input. The pathway is benefiting patients by helping to reduce obesity through an increase in...
Tipo: Manuscript Palavras-chave: Pharmacology.
Ano: 2010 URL: http://precedings.nature.com/documents/4718/version/1
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Developing a Text Mining Prototype for the Comparative Toxicogenomics Database Biocuration Process Nature Precedings
Thomas C. Wiegers.
Understanding interactions between environmental chemicals and genes provides insights into the mechanisms of chemical action, disease susceptibility, therapeutic drug interactions, and toxicity. The Comparative Toxicogenomics Database (CTD; http://ctd.mdibl.org) is a web-based resource that integrates diverse information for the cross-species analysis of chemical, gene, and disease relationships. Much of the data contained in CTD is manually gathered by biocurators; CTD integrates data curated manually from over 10,000 scientific documents. CTD biocurators manually curate chemical-gene and chemical/gene-disease interactions from the scientific literature using controlled vocabularies. Unfortunately, there are many more scientific documents available...
Tipo: Presentation Palavras-chave: Genetics & Genomics; Pharmacology; Bioinformatics.
Ano: 2009 URL: http://precedings.nature.com/documents/3142/version/1
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The Importance of Patents for Scientists Nature Precedings
Sue Scott.
Patents have become a hot topic and the subject of much media attention. If your main source of information about patents is the newspapers, you could be forgiven for having an extremely distorted view of what patents are, what they do, and what benefits and problems are associated with them. All scientists want to be able to improve the world in some way, whether by contributing in a fundamental way to the fund of human knowledge or by delivering new and valuable technology. If you are a scientist making inventions, it is increasingly important that you should have an understanding of the importance of patents in the modern world, and should have sufficient understanding of the patent system to make sure that your aims for your inventions are...
Tipo: Presentation Palavras-chave: Biotechnology; Pharmacology.
Ano: 2008 URL: http://precedings.nature.com/documents/1974/version/1
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Performance of the ALOGPS 2.1 program for octanol-water partition coefficient prediction with organic chemicals on the Canadian Domestic Substances List Nature Precedings
Sierra Rayne; Kaya Forest.
The KOWWIN and ALOGPS octanol-water partition coefficient (K~ow~) estimation software programs were compared for their capacity to accurately predict log K~ow~ values of 1596 organic compounds on the publicly available Domestic Substances List (DSL) from Environment Canada for which experimental data is available. KOWWIN contained a significantly lower number and magnitude of prediction errors compared to ALOGPS, particularly at experimental log K~ow~ values <2. Substantial predictive differences were observed between the two programs for 9093 compounds not having experimental K~ow~ data on the Canadian DSL. Predictive differences of up to 40 log K~ow~ units were found between KOWWIN and ALOGPS, and in some cases, the discrepancies were...
Tipo: Manuscript Palavras-chave: Chemistry; Pharmacology; Earth & Environment.
Ano: 2009 URL: http://precedings.nature.com/documents/3882/version/1
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Characteristics of Uremic Cardiomyopathy with Reversible Systolic Dysfunction Nature Precedings
Srilakshmi Adhyapak; Shamanna Iyengar.
Background: There exists a sub group of patients with uremic cardiomyopathy who experience resolution of heart failure following hemodialysis. It has been hypothesized that these patients are fluid overloaded, and following hemodialysis, show improvements in cardiac geometry and function. We wanted to study their clinical, biochemical and echocardiographic features to define any other additional characteristics.

Aim: To define characteristics of reversible systolic dysfunction.

Methods: We studied 72 patients with chronic kidney disease on hemodialysis of whom 52 presented with congestive heart failure, over a period of 190 days. We studied their echocardiographic profile and blood...
Tipo: Manuscript Palavras-chave: Chemistry; Pharmacology.
Ano: 2009 URL: http://precedings.nature.com/documents/3199/version/1
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Effect of Stimulators upon Human Hepatic Adenylate Cyclase Activity: A Tool of Nitroimidazole Cytotoxicity Assessment Nature Precedings
Rakesh Sharma; Soonjo Kwon.
Nitroimidazole is an antibiotic and radiosensitizer chemical with great potentials in imaging. The hepato-cytoxicity evaluation of nitroimidazole and possible energy status changes in liver cells due to its anti-inflammatory characteristics are crucial in tumor imaging and chemotherapy. Adenylate cyclase is key enzyme to cause energy imbalance leading to cytotoxicity. To evaluate energy status in hepatocytes and Kupffer cells, adenylate cyclase activities in isolated liver cells were compared in presence of stimulators. To evaluate the effect of effectors on adenylate cyclase in cultured hepatocyte cells, adenylate cyclase enzyme was stimulated by different GITP, GTP, progesterone and nitroimidazole effectors. In cultured Kupffer cells, prostaglandin E~2~...
Tipo: Manuscript Palavras-chave: Molecular Cell Biology; Pharmacology.
Ano: 2009 URL: http://precedings.nature.com/documents/2850/version/1
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Reduction of adipose tissue mass by the angiogenesis inhibitor ALS-L1023 Nature Precedings
Michung Yoon; Hyunhee Lee; Yeonhee Hong; Dongmin Park; Jaeho Oh; Byung-Young Park; Hee Lee; Eun kyu Park; Jong Cheon Hahm; Min-Young Kim.
Objective: Angiogenesis has been demonstrated to modulate adipogenesis and obesity. This study was undertaken to determine whether the botanical drug ALS-L1023 (ALS), which exhibits antiangiogenic activity, can regulate adipose tissue growth in high-fat-diet-induced obese mice.Materials and Methods: The effects of ALS on angiogenesis and extracellular matrix remodeling were measured using in vitro assays. The effects of ALS on adipose tissue growth was investigated in nutritionally obese mice. Results: ALS inhibited angiogenesis in a concentration-dependent manner in the tube formation assay and the VEGF-induced proliferation assay using human umbilical vein endothelial cells. ALS also suppressed matrix metalloproteinase (MMP) activity in vitro. ALS...
Tipo: Manuscript Palavras-chave: Pharmacology.
Ano: 2011 URL: http://precedings.nature.com/documents/6256/version/1
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Synchronized Mammalian Cells in Culture: A Comparison of Normal and KB Cancer Cell Growth Nature Precedings
I. C. Baianu.
Experimentation and tests with cells in culture and cell synchronization or synchrony are important in order to be able to make both reliable and high-sensitivity measurements. This is also very important for mechanistic studies of cell division control, oncogenesis and tumor growth. A comparison is made in this article between the initially synchronized cell growth of rabbit and KB cells in synchronized cultures.
Tipo: Manuscript Palavras-chave: Biotechnology; Cancer; Chemistry; Developmental Biology; Genetics & Genomics; Molecular Cell Biology; Pharmacology; Bioinformatics.
Ano: 2012 URL: http://precedings.nature.com/documents/7128/version/1
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The Hepatocellular Hypoxia Criteria:2’Nitroimidazole Effect on Hepatocyte Carbohydrate Metabolizing Enzymes Nature Precedings
Rakesh Sharma.
Aim: to understand the 2’-nitroimidazole induced hypoxia and liver cell interaction, we proposed a “Hapatocellular Hypoxia Criteria”. Hypothesis: The nitroimidazole induced metabolic energy loss and oxygen depletion (hypoxia) in liver cell mitochondria causes the phagocytosis. Based on it, ten control subjects with 2’-nitroimidazole therapy were studied for their carbohydrate metabolizing enzymes in serum and hepatocellular enzymes in liver biopsy tissues. Materials and Methods: Proven ten control subjects were studied for hypoxia by enzyme assays. The 2’nitroimidazole treated paired ten subjects were studied for hypoxia using enzyme assays and hepatocellular cytomorphology by electron microscopy....
Tipo: Manuscript Palavras-chave: Biotechnology; Cancer; Pharmacology.
Ano: 2008 URL: http://precedings.nature.com/documents/2738/version/1
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Combining systems biology and pharmacokinetics - drug cardiotoxicity assessment Nature Precedings
Sebastian Polak.
Cardiotoxicity assessment is a compulsory element of the drug development process required by drug agencies including the FDA and EMA. The risk of fatal ventricular arrhythmia triggered by drugs is the rationale for such requirements. Over the last two decades prolongation of QT interval has been responsible for the withdrawal of several drugs from the market and extensive black box labeling restrictions. Although there are a number of mechanisms by which drugs may lead to QT prolongation, inhibition of the potassium channels encoded by the hERG gene has been a cause in many cases. Thus, it is not surprising that interaction with the hERG channel has become a major pharmacological safety concern. It can be reliably assessed with use of in silico realized...
Tipo: Presentation Palavras-chave: Pharmacology; Bioinformatics.
Ano: 2011 URL: http://precedings.nature.com/documents/5900/version/1
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Nuclear Medicine and Early Discovery of Disease Nature Precedings
I. C. Baianu.
There is an urgent need for the early detection of diseases such as Alzheimer’s (AD) and Cancers in order to enable their successful treatment. Cancer is the second major cause of death after Heart Disease, and AD is the third major cause of death with major consequences for the society.
Three major Nuclear Medicine techniques that are established for diagnostic and research purposes are: Positron Emission Tomography (PET) CAT/CT and Nuclear Magnetic Resonance Imaging (NMRI/MRI). These nuclear medicine techniques are discussed together with their clinical and research applications to early diagnosis of Alzheimer's Disease (AD) and cancers. Novel approaches to early detection and modeling of AD and cancers are then...
Tipo: Presentation Palavras-chave: Biotechnology; Cancer; Chemistry; Genetics & Genomics; Neuroscience; Pharmacology; Bioinformatics.
Ano: 2011 URL: http://precedings.nature.com/documents/6196/version/1
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Early Diagnosis of Alzheimer's disease by NIRF Spectroscopy and Nuclear Medicine-v.4.0 Nature Precedings
I Baianu.
There is an urgent need for the early detection of diseases such as Alzheimer’s (AD) and Cancers in order to enable their successful treatment. Cancer is the second major cause of death after Heart Disease, and AD is the third major cause of death with major, human and financial/economics trillion dollar consequences for the society. Nuclear Medicine is concerned with applications in Medicine of Nuclear Science and Engineering techniques and knowledge. Three major Nuclear Medicine techniques that are established for diagnostic and research purposes are: Positron Emission Tomography (PET) and CAT/CT, Nuclear Magnetic Resonance Imaging (NMRI/MRI). However, these three techniques have also major limitations in terms of either cost or image...
Tipo: Manuscript Palavras-chave: Biotechnology; Cancer; Chemistry; Genetics & Genomics; Immunology; Molecular Cell Biology; Neuroscience; Pharmacology; Bioinformatics.
Ano: 2011 URL: http://precedings.nature.com/documents/6273/version/1
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Suppression of 12-O-tetradecanoylphorbol-13-acetate-induced ornithine decarboxylase activity by resveratrol derivatives Nature Precedings
Suaib Luqman; Tamara P. Kondratyuk; Juma Hosino; Mark Cushman; John M. Pezzuto.
As demonstrated previously, resveratrol (3,4',5-trihydroxy-trans-stilbene) inhibits 12-O-tetradecanoylphorbol-13-acetate (TPA)-induced ornithine decarboxylase (ODC), the key rate limiting enzyme in mammalian polyamine synthesis. Using human bladder epithelial carcinoma HTB-24 cells in culture where resveratrol inhibits induction with an IC50 of 8.8 µM, we now report potential metabolites demonstrate greater activity [tetrabutylammonium (E)-4-(3,5-dihydroxystyryl)phenyl sulfate (IC50 1.2 µM), resveratrol tripotassium 3,5,4'-trisulfate (IC50 1.8 µM), resveratrol tripotassium 3,4'-disulfate (IC50 1.8 µM), and resveratrol tripotassium 3,5-disulfate (IC50 2.3 µM)]. Based on RT-PCR...
Tipo: Poster Palavras-chave: Cancer; Chemistry; Molecular Cell Biology; Pharmacology.
Ano: 2012 URL: http://precedings.nature.com/documents/6908/version/1
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PharmGKB: Capturing knowledge to catalyze pharmacogenomics research Nature Precedings
Russ B. Altman.
This is a powerpoint presentation made initially at the Cold Spring Harbor meeting on Pharmacogenomics, November 2006. It discusses the PharmGKB (http://www.pharmgkb.org/) and how we are building a pipeline for annotation of knowledge. In particular, we are focusing on pathway knowledge, "Very important Pharmacogene" annotations, and curation of the pharmacogenomics literature. We are building an ontology-based system to capture and aggregate knowledge, for use by our curators.
Tipo: Presentation Palavras-chave: Biotechnology; Genetics & Genomics; Pharmacology.
Ano: 2006 URL: http://precedings.nature.com/documents/8/version/1
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Metabolic Activity of Human Chorionic Gonadotropin (hCG) on Glycemia and Leptinemia in Experimental Animals Fed a Cafeteria Diet Nature Precedings
Daniel Belluscio; Nestor Lago; Ezequiel Klimovsky; Maria Berdeal; Andrea Federico.
Objectives: To elucidate the relationship of hCG administration to glycemia, Non Esterified Fatty Acids (NEFA), leptin and adiponectin levels on experimental animals previously submitted to a cafeteria diet, and then to a Low Calorie Diet (LCD). Design: Forty-one rats were selected (21 females, 20 males) and divided into seven (0-6) groups. Animals from groups 1 to 6 were fed a "cafeteria diet" with a mean energy content of 10% protein, 30% carbohydrate and 60% fat. Animals from group 0 were fed the standard laboratory diet. After the fattening period, animals from groups 1 to 6 were submitted to a restricted diet consisting of one-third the average daily intake for rats. hCG was administered for five weeks according to a specific...
Tipo: Manuscript Palavras-chave: Pharmacology.
Ano: 2011 URL: http://precedings.nature.com/documents/5781/version/1
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Paclitaxel delivery by micro/nano encapsulation using layer-by-layer assembly Nature Precedings
Girish Kumar Gupta; Vikas Jain; Prabhat Ranjan Mishra.
A novel formulation of paclitaxel (PTX) has been developed by providing multilayer assembly over drug loaded porous CaCO3 microparticles (CaCO3 MP) using combination of biocompatible and biodegradable polyelectrolytes (PE’s). PTX was encapsulated into the nanopores of preformed CaCO3 MP prepared by the co-precipitation method. Infrared (IR) and X-ray diffraction (XRD) provides evidences that PTX has been encapsulated into nanopores of CaCO3 MP and not crystallized on the surface. PTX loaded CaCO3 MP (CaCO3-PTX) was found to be highly stabilized against thermal decomposition as evinced by thermo gravimetric analysis (TGA) indicating decomposition at 600°C and 250°C for CaCO3-PTX and PTX respectively. The multilayer assembly over...
Tipo: Poster Palavras-chave: Pharmacology.
Ano: 2009 URL: http://precedings.nature.com/documents/2812/version/1
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