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Homology modeling and docking studies of Comamonas testosteroni B-356 biphenyl-2, 3-dioxygenase involved in degradation of polychlorinated biphenyls
M. Saqib Baig and N. Manickam

The three-dimensional model of a-subunit of Biphenyl dioxygenase (BphA) from Comamonas testosteroni B-356 has been constructed. The kinetic parameters of biphenyl compounds were well matched with the docking results. The binding properties of these biphenyl compounds along with identification of critical active site residues could be used for further site-directed mutagenesis experiments in order to identify their role in activity and substrate specificity.

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Anti-inflammatory activity of Dalbergia sissoo Roxb. heart-wood
Ohm Devani, S. K. Lahiri, D. D. Santani, M. B. Shah

The heart-wood of Dalbergia sissoo Roxb. is reported to be used in traditional medicinal practices, of which anti-inflammatory is one. The present work evaluates the effect of the heart-wood extract on the carrageenan induced rat paw edema. The drug was found to be active at lowest of 3 doses tried. the drug can be said to posses anti-inflamatory activity but needs further evaluation of discover the pathway of the same.

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Necessity of quantum mechanics for predicting binding free energy
Ting Zhou, Danzhi Huang, Amedeo Caflisch

We demonstrate the necessity of quantum mechanics (QM) for predicting binding free energy by comparing the results of the linear interaction energy model with continuum model (LIECE) and the equivalent model with QM (QMLIECE).

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Resorufin - a lead for a new protein kinase CK2 inhibitor
Iben Skjøth Sandholt1, Birgitte Brinkmann Olsen1, Barbara Guerra1, Olaf-Georg Issinger1, Brigitte Boldyreff2

Screening of a natural compound library led to the identification of resorufin, as a highly selective and potent inhibitor for protein kinase CK2. Out of 52 kinases tested only CK2 was inhibited. The IC50 values determined for the CK2 holoenzymes were 1.5 µM and for the free catalytic subunits ca. 4 µM. In different cancer cell lines treatment with resorufin led to cell death and endogenous CK2 was inhibited.

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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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Involvement of enkephalins and delta-opioid receptors in the expression of levodopa-induced dyskinesia in a model of hemiparkinsonian rat
Fabrice Billet, Jean Costentin & Nathalie Dourmap

This study was performed to test the involvement of d-opioid receptors in dyskinesia induced by L-DOPA in hemiparkinsonian rats. Our results indicate that endogenous enkephakins modulate the expression of L-DOPA-induced dyskinesia. It also appears that d-opioid receptors located on corticostriatal terminals could be involved in the development of these dyskinesia. These results confer on d-opioid antagonists interesting properties in the improvement of Parkinson’s disease therapy.

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Scientific News
Rates of Nonmedical Prescription Opioid Use Disorder Double in 10 Years
Researchers at NIH have found that the nonmedical use of prescription opioids has more than doubled among adults in the United States from 2001-2002 to 2012-2013.
Self-Assembling Protein Shell for Drug Delivery
Made-to-order nano-cages open possibilities of shipping cargo into living cells or fashioning small chemical reactors.
Guided Chemotherapy Missiles
Latching chemotherapy drugs onto proteins that seek out tumors could provide a new way of treating tumors in the brain or with limited blood supply that are hard to reach with traditional chemotherapy.
What Makes a Good Scientist?
It’s the journey, not just the destination that counts as a scientist when conducting research.
‘Human-on-a-Chip’ Could Replace Animal Testing
Researchers are developing a “human-on-a-chip,” a miniature external replication of the human body, integrating biology and engineering with a combination of microfluidics and multi-electrode arrays.
A New Approach to Chemical Synthesis
Communesins, originally found in fungus, could hold potential as cancer drugs.
‘Missing Tooth’ Hydrogels Handle Hard-to-Deliver Drugs
Rice University’s custom hydrogel traps water-avoiding molecules for slow delivery.
Copper is Key in Burning Fat
Berkeley Lab scientist says results could provide new target for obesity research.
Better Animal Model to Improve HIV Vaccine Development
Penn study identifies a new tool to produce better HIV vaccine designs.
Identifying Side-Effects At Early Stages Of Drug Development
An approach that could reduce the chances of drugs failing during the later stages of clinical trials has been demonstrated by a collaboration between the University of Cambridge and pharmaceutical company GlaxoSmithKline (GSK).
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