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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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Functional Evaluation of SLC Transporters in BD Gentest™ Cryopreserved Human Hepatocytes Using an Oil-Filtration Suspension Assay
1Eric Sands, 1Vina Ketty, 2Yong-Hae-Han, 1Joanne Bourgea, 1Chris J. Patten, 1Charles L. Crespi, and 1Guangqing Xiao

The purpose of this study was to evaluate the function of Sodium Taurocholate Co-transporting Polypeptide (NTCP), Organic Anion Transporting Polypeptide (OATP), and Organic Cation Transporter (OCT) in cryopreserved human hepatocytes, and to examine the impact of various drugs on hepatic transporter-mediated uptake. Cryopreserved human hepatocytes were prepared using the Percoll™ method.

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Bioluminescent Approaches for In Vitro ADMET
James J Cali, Mary Sobol, Dongping Ma, Michael Valley

Bioluminescent ADMET assays couple targets of interest to the photon emitting reaction of firefly luciferase. Multiplexed cell-based assays measure compound cytotoxicity and induction of P450 transcription and enzyme activity. Cell-free membrane assays measure P450 or monoamine oxidase enzyme activities and their inhibition by test compounds.

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Scientific News
3-D Engineered Bone Marrow Makes Functioning Platelets
Scalable model supports patient-specific treatments, advanced study of blood disorders.
Single-Cell, 42-plexed Protein Analysis Achieved with a New Microchip Technology
A novel microdevice capable of detecting 42 unique immune effector proteins has been developed.
Mini Synthetic Organism Instead Of Test Animals
Using a compact multi-organ chip, and those of three separate microcircuits, researchers can study the regeneration of certain kidney cells.
Novel Organoid Matrix Enables Long-Term Culture of Human Hepatocytes
Organoid growth matrix to enable long-term culture of genome-stable bipotent stem cells from adult human liver.
First Contracting Human Muscle Grown in Laboratory
Researchers at Duke University report the first lab-grown, contracting human muscle, which could revolutionize drug discovery and personalized medicine.
Antriabio Announces Completion Of PK/PD Studies Of AB101
AB101 positioned to be the first once-weekly basal insulin for diabetes patients.
Anti-Diabetic Drug Springs New Hope for Tuberculosis Patients
Drug for treating diabetes can double up as adjunct treatment for tuberculosis.
A Poisonous Cure
Toxic fungi may hold the secrets to tackling deadly diseases.
Antibiotic Resistance Threatens Future of Modern Medicine
Overuse and misuse of antibiotics, one of the key contributors to antimicrobial resistance (AMR).
Bacterial Toxin Targets Discovered
Understanding how bacterial toxins target human cells is set to have major implications for the development of novel drugs.
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