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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. Division of Experimental Therapeutics, Walter Reed Army Institute of Research, Silver Spring, MD, USA, United States Department of Agriculture, Agriculture Research Center Chemicals Affecting Insect
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.
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.. 1.Departamento de C. Químicas FESC, UNAM, 2.Facultad de C. Química UNACH, 3. Facultad de Química, UAEM, 4.Facultad de Medicina UNAM
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.
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.. BD Biosciences - Discovery Labware
The Parallel Artificial Membrane Permeability Assay (PAMPA) is a well-accepted screening assay for ADME properties (membrane permeability).
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. BD Biosciences – Discovery Labware
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.
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. BD Biosciences - Discovery Labware
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.
Development of a High-Throughput Microarray for Evaluating CYP1A1 Induction
Megan Mason, XinXin Ding, Jonathan S. Dordick. Rensselaer Polytechnic Institute
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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