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Wednesday, July 23, 2014
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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.

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.

3D-QSAR Common Feature Pharmacophore Model for Polyphenols as Potential Anti-Malarial Agents
Shruti Saxena, Amit K. Gupta & Mridula Saxena

3D QSAR studies have been carried out on a series of polyphenols for their antimalarial activity using CATALYST program. Hypothesis with three features namely hydrophobic (1), hydrogen bond donor (1) and hydrogen bond acceptor (1) was found to the best, which mapped well with the most active and least active compound of the test set. This model can be used to develop drugs for malarial chemotherapy.

SOME BIOLOGICAL PROPERTIES OF TRITERPENOID ACIDS
S.N. Morozkina, O.I. Antimonova, E.M. Eremenko*, A.G. Shavva

Ursolic and betulinic acids acids induce the processes of apoptosis. We tested the risk of osteoporosis induction under influence of triterpenoids, since they can interact with glucocorticoid receptors. In experiments on oviriectomized rats we found that acids do not show any negative influence on percentage of mineral components in the femur and have cholesterol-lowering action under experimental conditions.

THE OSTEOPROTECTIVE ACTION OF 6-OXA-8a-ANALOGUES OF STEROID ESTROGENS
A.G. Shavva, V.N. Belov, A.Yu. Solovyev, S.N. Morozkina

We synthesized fourteen 6-oxa-8a-estrogens analogues and investigated osteoprotective and uterotropic actions. We demonstrated correlation: every modification in structure of 6-oxa-8-analogues leading to strong (>30%) reduction of uterotropic action induces slump of osteoprotective activity. This allows to make conclusion: main biotarget, responsible for appearance of osteoprotective action is a-estrogen receptor. We found steroid estrogen analogues with cholesterol-lowering properties without u

Scalability of heterogeneous MW-heated processes
Mark H.C.L. Dressen, Bastiaan H. P. van de Kruijs, Jan Meuldijk, Jef A. J. M. Vekemans, Lumbertus A. Hulshof

The combination of flow chemistry and microwave heating offers a unique opportunity to scale out heterogeneous microwave-assisted organic reactions. The feasibility of this setup is depending on the presence of a microwave effect, safety issues and energy efficiency.

A Modular Solution for Storage of Biological Samples
Joby Jenkins, Wayne Bowen, Ben Schenker, Chloe Milburn

The physical and chemical composition of biological samples is more diverse than the libraries of medicinal compounds used for drug discovery research. Types of samples include proteins, nucleic acids, blood and serum samples, cell suspensions, tissue biopsies, and antibodies. Thus any storage system must be flexible to accommodate the differing storage requirements of each sample type base upon its biochemical composition, stability and where appropriate, solvent.

Low Volume Liquid Handling of Organic Solvents for Compound Storage and Dissolution using mosquito
Gillian Lewis, Tristan Cope, Joby Jenkins, David Gledhill & Rob Lewis

mosquito® is a positive displacement liquid handling system capable of pipetting solutions with a high degree of accuracy (to within 5%) and precision (CVs of <10%) in the nanolitre range. Here, we demonstrate mosquito’s ability to dispense accurately low volumes of organic solvents of low surface tension and to re-dissolve compounds which have been previously dried in storage wells.

Palladium-Catalyzed Three-Component Synthesis of Phenothiazines
Troels Dahl, Christian Wenzel Tornøe, Benny Bang-Andersen, Poul Nielsen and Morten Jørgensen

The formation of aromatic carbon-heteroatom bonds has traditionally been achieved by nucleophilic aromatic substitution or via the copper-mediated Ullman reaction. The palladium-catalyzed formation of aromatic C-N bonds extensively developed by Hartwig and Buchwald has provided a powerful alternative. While the aryl amination reaction is applicable even to aryl chlorides and activated phenols, the analogous C-O and C-S bond forming reactions have attracted less attention.

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Showing Results 61 - 70 of 140
Scientific News
Collaboration Leads to Possible Shortcut to New Drugs
The reaction, reported in Science, demonstrates how a carboxylic acid can be transformed into a very reactive site through use of a novel photoredox catalyst.
Catalysts That Mimic Enzymes Could Revolutionize Pharmaceutical Manufacturing
Structures made of polymer chains allow the catalysts to work in water.
Discovery of How Taxol Works Could Lead to Better Anticancer Drugs
The drug’s interference with the normal function of microtubules could help in designing better anticancer drugs.
Chemists Discover Cancer Drug Candidate Structure
Chemists at The Scripps Research Institute have determined the correct structure of a highly promising anticancer compound approved by the U.S. FDA for clinical trials in cancer patients.
Novel Drug Targets for Allergy Identified
Researchers have identified several target molecules which are suitable for the development of new allergy drugs.
Drug Does Not Improve Set of Cardiovascular Outcomes for Diastolic Heart Failure
NIH-supported study finds drug does appear to reduce hospitalizations for diastolic heart failure.
Entirely Novel Strategy to Molecular Anticancer Therapy Tricks Malignant Cells
New drug prevents tumour growth by inhibiting the nucleotide sanitizing enzyme MTH1.
New Trial of Personalized Cancer Treatment Begins in Oxford
Phase I trial in Oxford will investigate a new drug, called CXD101.
Flow Microreactor Synthesis in Organo-Fluorine Chemistry
This review focuses on successful examples on synthesis and reactions of fluorine-containing molecules by the use of flow microreactor systems.
Reviewing Colchicaceae Alkaloids - Perspectives of Evolution on Medicinal Chemistry
Researchers have shown how thinking about evolution can influence selection of plant material in drug lead discovery.
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