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Tuesday, July 22, 2014
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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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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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Showing Results 51 - 60 of 108
Scientific News
Finding Could Revolutionize Drug Discovery
A study by researchers at IRB Barcelona reveals the existence of information highways that connect and correlate distant sites within a single protein.
Researchers Develop ‘Onion’ Vesicles for Drug Delivery
University of Pennsylvania researchers have shown that dendrimer-based vesicles self-assemble with concentric layers of membranes, much like an onion.
Validation of Drug Toxicity Prediction using DiscoveRx Model
BioMAP® Systems was shown to identify important safety aspects of drugs and chemicals more efficiently and accurately than can be achieved by animal testing.
System 'Prints' Precise, Tailored Drug Dosages
The new approach uses a combination of data and mathematics to determine the precise dosage.
Mice and Rats Stressed by Male Experimenters
An international team of pain researchers led by scientists at McGill University have found that the gender of the experimenters has a big impact on the stress levels of rodents.
Skin Layer Grown in Lab Could Replace Animal Testing
Skin layer grown from human stem cells could replace animals in drug and cosmetics testing.
Observing Behavior of Single Molecules in Real Time
New technique developed by Stanford scientists allows observation of single molecules of protein or DNA as they bind with other molecules.
Development and Validation of LC/MS/MS Method and its Application to a Pharmacokinetic Study
Researchers aimed to develop a LC/MS/MS method to monitor plasma levels of montelukast, gliclazide, and nifedipine for application in pharmacokinetic studies and routine clinical practice.
Mini-Livers Show Promise to Reduce Animal Use in Science
Using this method, cells from one mouse could be used to test 1000 drug compounds to treat liver disease, and reduce animal use by up to 50,000.
Advancing the Knowledge of Pharmaceutical Processes
Linkam Scientific Instruments report on the use of their stages in the study of pharmaceutical processes.
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