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Experimental Determination of ADMET Parameters in High Throughput, Using Colloidal Gold Composites and a Conductive Polymer as Reporting Reagents
Roberto Martinez-Neira, Patricia De Pril, Anne Van Hoonacker, Patrick Englebienne

We developed and validated a high throughput in vitro setting to experimentally determine hSA and Orosomucoid affinities, fraction absorbed, Log BBB and Redox potential of NCEs using gold nanoparticles functionalized with proteins, lipids or conductive polymers. Such automated ADME assays provide means for more objective decisions in early drug discovery.

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Production of prostanoids in the plant Arabidopsis thaliana
Maged E. Mohamed and Colin M. Lazarus.

Prostanoids originate from PGHS action on the 20-carbon polyunsaturated fatty acid: DGLA, AA and EPA. We used cDNA expression in Saccharomyces cerevisiae and enzyme immunoassays to compare the activities of two mouse PGHS isoforms and cDNAs encoding mouse prostaglandin I synthase and thromboxane A synthase and genomic DNA encoding Trypanosoma brucei prostaglandin F synthase. All genes were active and were put in Transgenic Arabidopsis thaliana plants producing DGLA.

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Analysis of in silico stereoelectronic properties of PMD (p-menthane-3-8-diols) and its derivatives to develop a pharmacophore for insect repellent activity
Bhattacharjee AK, Chauhan K, Bathini N, Greico J, Achee N, Lawrence K, Benante JP and Gupta RK

PMD, an insect repellent that can be derived from steam distillate residue of leaves of lemon eucalyptus. No QSAR studies are known in literature. We performed ab initio (RHF/6-31G**) study of PMD derivatives. A 3D pharmacophore for repellent activity was also developed. Results indicate lipophilicity, MEP separation and localized negative MEP by oxygen atom have roles for repellency. The pharmacophore is consistent and allowed design of more effective insect repellents.

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DOCKING STUDIES OF A NEW HETEROCYCLIC METHYLTHIOMORPHOLIN PHENOLS DERIVATIVES AS ANTIHYPERTENSIVE DRUGS WITH ACE TARGET.CASE FESCDIPINE II
1V. Vázquez,1O. Vázquez, 1,2M.A.Balboa, 1A. Ma. Velázquez, 1V.H. Abrego, 1B.Camacho, 1L. Martínez, 1L.A. Torres, 1A. Ramírez, 1I.Martínez, 3R.López-Castañares, 1S.Díaz-Barriga, 4J. Bocanegra, 4Froylan Gómez-Laguna, 1F. Olvera, 1E.Angeles.

As part of the Drug Design in Medicinal Chemistry Program of the UNAM, new methylthiomorpholinphenol compounds with cardiovascular effect, were studied. One of them, FESCDIPINE II, was an excellent antihypertensive drug, that has low toxicity and preliminary studies indicate that the Angiotensin-converting enzyme (ACE) system is the biological target of this compound.

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A Novel Design of Artificial Membrane for Improving the PAMPA Model
Xiaoxi (Kevin) Chen, Ph.D., Anthony Murawski, Linda Hladik, and Charles L. Crespi, Ph.D.

The Parallel Artificial Membrane Permeability Assay (PAMPA) is a well-accepted screening assay for ADME properties (membrane permeability).

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Validation of Time-Dependent Cytochrome P450 Inhibition assays: Use of Stable - Labeled Isotope Internal Standards for Optimal Quantitation
Elke S. Perloff, Andrew Mason, Shangara S. Dehal, Andrew P. Blanchard, Ling Morgan, Andre Dandeneau, Thuy Ho, Ronell M. Crocker, Catherine M. Chandler, Nathalie Boily, Charles L. Crespi, and David M. Stresser

Time-dependent inhibition of cytochrome P450 (CYP) metabolism can lead to nonlinear pharmacokinetics and drug-drug interactions. Recent guidance from the USFDA and drug failures attributable to toxicity that may have a basis in time-dependent inhibition, have elevated interest in this long-known undesirable property of drug candidates.

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Applications of Inside-Out Vesicle Uptake Assay to Assess the Inhibitory Effects of Various Drugs on Human MRP2 and Rat Mrp2 Transporters
Vina Ketty, Eric Sands, Joanne Bourgea, Chris J. Patten, Charles L. Crespi, Ph.D., and Guangqing Xiao

Human MRP2 and rat Mrp2 inside-out vesicles were prepared from Spodoptera frugiperda (Sf9) insect cells expressing the corresponding transporters. MRP2 mediated and ATP dependent uptake of 3H-LTC4 was conducted using the rapid filtration system in the absence or presence of MgATP.

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Development of a High-Throughput Microarray for Evaluating CYP1A1 Induction
Megan Mason, XinXin Ding, Jonathan S. Dordick

The aim of this study is to produce a vector capable of expressing green fluorescent protein (GFP) when exposed to a CYP1A1 inducer.

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A Walk-Up ADME Testing System for Medicinal Chemists and Pharmacologists
Muhammad Alimuddina, Martin Peacock, Russell Dahl, Omar Jina, and Paul Oakley

VivADME was born with the fusion of a problem and a solution: recognition by a Medicinal Chemist that ADME data took too long to obtain, and, the realization that microfluidic tools could address the problem. The vivADME microfluidics solution means that ADME profiling can be performed in minutes with microgram-scale samples in a walk-up system with a very low cost per sample.

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Scientific News
Label-Free Binding Analysis Trends
Understand current trends and learn which application areas are expected to gain in popularity over the next few years.
Researchers Develop a New Means of Killing Harmful Bacteria
Engineered particles are capable of producing toxins that are deadly to targeted bacteria.
Smart Insulin Patch Could Replace Painful Injections for Diabetes
A joint effort between diabetes doctors and biomedical engineers could revolutionize how people with diabetes keep their blood sugar levels in check.
Algal Blooms Pose Health Risks Downstream
A new study has found that toxic algal blooms in reservoirs on the Klamath River can create unsafe water conditions far downstream on lower parts of the river in northern California.
New Type of Drug Can Target All Disease-causing Proteins
Current drugs block the actions of only about a quarter of known disease-causing proteins, but Yale University researchers have developed a technology capable of not just inhibiting, but destroying every protein it targets.
The Perfect Partnership: Research & Industry; Software & Instrumentation. It really starts to come together at ASMS 2015
Collaboration and knowledge-sharing were evident everywhere: on the bus, in the hallways and in the bars. This article aims to capture this theme and share with you some of the fruits of this coming together of science and industry.
Designing New Pain Relief Drugs
Researchers have identified the molecular interactions that allow capsaicin to activate the body’s primary receptor for sensing heat and pain, paving the way for the design of more selective and effective drugs to relieve pain.
How C. difficile Toxins enter Cells
Clostridium difficile is a dangerous intestinal bacterium that can cause severe diarrhoea and life-threatening intestinal infections after long-term treatment with antibiotics.
Bacteria Cooperate to Repair Damaged Siblings
New research unearths the unique ability of a certain type of soil borne bacteria to repair nearby damaged cells.
Vitamin E Keeps Muscles Healthy
Body builders have it right: vitamin E does help build strong muscles, and scientists appear to have figured out one important way it does it.
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