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Friday, January 30, 2015
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MED-SuMo and MED-Hybridise: exploit all PDB macromolecule structures to design/optimize innovative leads
Moriaud F., Oguievetskaia K., Adcock S.A., Vorotynsev A.M., Martin L., Doppelt-Azeroual O. and Delfaud F.

Obtaining structural information on fragment-protein target is a key factor and also a major limitation. We’ve used MED-SuMo and MED-Hybridise to query and mine the PDB seeking for similar interaction surfaces. MED-portions were used to design novel scaffolds (GPCR) and decorate a given scaffold (kinase). We have analysed the scaffolds in regard to their diversity, their presence in PubChem, PDB and other libraries.

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.

Biosynthesis of Very Long Chain Polyunsaturated Fatty Acids in Chicory
Hattem Mekky1, Michael R. Davey1, J. Brian Power1 , Maged E. Mohamed2 and Colin M. Lazarus2

Very long chain polyunsaturated fatty acids (VLCPUFAs) are declining in reserves, since they are produced by oily fish. VLCPUFAs are important in human nutrition because they are responsible for the production of inflammatory mediators such as prostaglandins, the regulation of cholesterol synthesis and its transport, and the maintenance of cellular membranes. This research aims to produce VLCPUFAs in edible plants.

qPCRas a primary screen in drug discovery
GauravJaggi, Frank Boeckler, Andreas Joerger and Alan Fersht

We report the use of qPCR technique to follow the thermal unfolding of proteins by the binding of the dye SYPRO Orange, and exploit its potential as a robust and high-throughput primary screen for small molecule drug discovery.

Heterochromatin structure is induced by siRNA targeting HIV-1 promoter region
K Suzuki1, H Lim1,3, T Ishida2, T Watanabe2, D Cooper1,3, A Kelleher1,3

We transfected siRNA targeting HIV-1 promoter region into a cell line productively infected with HIV-1. ChIP analysis revealed that the RNA duplex induced transcriptional gene silencing and enrichment of Ago1, H3K9me2, and HDAC1 in HIV promoter region to form heterochromatin structure. The data indicates RNA duplex induces the latent phase of HIV infection, since the chromosome formation is very similar to the state of HIV latently infected cell lines

Evolution of the Contact Phase of Vertebrate Blood Coagulation
M. B. Ponczek, D. Gailani and R. F. Doolittle

Three proteases involved in the contact phase of vertebrate blood coagulation were searched in genomes of amphibians, birds and mammals. Several data sources were used during this bioinformatics analysis. Our survey confirmed that the vertebrate contact phase has occurred by way of a series of gene duplications during the course of several hundred million years of evolution, beginning with the appearance of fXII and a PK-fXI predecessor in amphibians.

Drop distribution determination in a liquid-liquid dispersion by image processing
Brás, L.M.R., Gomes E.F., Ribeiro M. M. M., Guimarães M. M. L.

Image processing is a very relevant area of computer science with applications in many domains. Quantitative analysis and interpretation of digitized images is currently an important tool in several scientific domains. The aim of the present work is the development of shape discrimination and size classification algorithms for liquid drops in monochromatic digitized frames.

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.

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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Showing Results 81 - 90 of 167
Scientific News
Novogen Announces Important Discovery in Regenerative Medicine Program
A key proof-of-concept step to develop drugs capable of stimulating the function of brain tissue stem cells.
Stanford Chemists Take Step Toward Solving Mystery of How Enzymes Work
Steven Boxer and his students have found that the electrostatic field within an enzyme accounts for the lion's share of its success.
New Class of Synthetic Molecules Mimics Antibodies
A Yale University lab has crafted the first synthetic molecules that have both the targeting and response functions of antibodies.
The Hunt for Botanicals
Herbal medicine can be a double-edged sword and should be more rigorously investigated for both its beneficial and harmful effects, say researchers writing in a special supplement of Science.
Novel Agent Decreases Neuropathic Pain in Patients with Type 2 Diabetes
Promising profile of disease modification and pain reduction leads to proof of concept trials.
Barrier-Breaking Drug May Lead to Spinal Cord Injury Treatments
NIH-funded scientists take first step towards developing promising new drug.
Two Drugs are No More Effective Than One to Treat Common Kidney Disease
NIH study finds limited kidney benefit from more rigorous blood pressure treatment.
Antibiotic Resistance Threatens Future of Modern Medicine
Overuse and misuse of antibiotics, one of the key contributors to antimicrobial resistance (AMR).
Computer Model Sets New Precedent in Drug Discovery
New computational model can precisely simulate, predict therapeutic protein behaviors to help zero in on ideal drug design candidates.
New Drug for Common Liver Disease Improves Liver Health
An experimental drug aimed at treating a common liver disease showed promising results and potential problems in a multicenter clinical trial funded by the NIH.
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