|SuperNatural: A Database of Available Natural Compounds|
Melanie Füllbeck, Mathias Dunkel and Robert Preissner
The majority of marketed drugs are natural compounds or derivatives thereof. The compounds availability is often unclear. Therefore we have compiled a database of ~50,000 natural compounds. Starting point for in silico screenings are about 2,500 well-known, classified natural compounds or imported molecules. Possible medical applications can be detected and about three million conformers computed to account for the flexibility during usage of the 3D-superposition algorithm.
|Microwave chemistry in SiC Reaction Vials|
D. Obermayer, B. Gutmann, B. Reichart, C. O. Kappe
Using novel SiC-technology to mimic conventional heated autoclave experiments.
|Enzyme kinetic measurements performed on BMG LABTECH´s FLUOstar OPTIMA|
BMG LABTECH has developed a new evaluation software feature able to calculate the Km value as well as the maximal velocity (Vmax) from an enzymatic kinetic measurement.
Enzymes differ in their affinity to specific substrates and this affinity is represented by the Michaelis-Menten constant Km. The new software feature for enzyme kinetic offers fast and easy calculation of Km and Vmax. Available plots are the common Michaelis-Menten, Lineweaver-Burk, Eadie-Hofstee, Scatchard and Hanes kinetic f
|Automated Microreactor Optimisation of the Swern-Moffatt Oxidation at Elevated Temperatures|
Pieter J. Nieuwland, Kaspar Koch, Noud van Harskamp, Ron Wehrens, Jan C.M. van Hest and Floris P.J.T. Rutjes
Optimisation of the selective Swern-Moffatt oxidation of benzyl alcohol to benzaldehyde by varying five experimental parameters in an automated microreactor setup.
|Organic azide synthesis in microreactors: from optimization to lab scale production|
Pieter J. Nieuwland, Bo Hanssen, Kaspar Koch, Paul Janssen, Marielle M.E. Delville, Anton Lunshof and Floris P.J.T. Rutjes
The formation of benzyl azide by diazotransfer to benzyl amine was screened and subsequently scaled up using continuous flow chemistry.
|Five noncovalent peptidic ligands show different affinity rankings in solution and gas phase|
Andrey Dyachenko , Michael Goldflam , Marta Vilaseca , Ernest Giralt
Stability of noncovalent complexes of VEGF protein with 5 peptidic ligands is studied. Experiments were conducted in solution (NMR CSP, ITC) and in gas phase (CID TOF MS). Each ligand differs from others in chirality of one amino acid. It was shown, that trend of stability of the studied noncovalent complexes is reversed in the gas phase relatively to the solution. An explanation of this behavior is presented.
|Synthesis and trafficking of the tonoplast potassium channel AtTPK1|
Marie Maitrejean (1,2), Michael Wudick (2), Camilla Voelker (2), Katrin Czempinski (2), Emanuela Pedrazzini (1), Alesandro Vitale (1)
Sorting signals of tonoplast proteins and the pathway they follow through the endomembrane system are still poorly characterized. Using Brefeldin A (an inhibitor of the Golgi-mediated traffic) we showed that a Golgi-dependent pathway for tonoplast delivery may exist. Then we generated various chimeric TPK1-TPK4 fusions, exchanging various domains. We observed that the cytosolic, C-terminal domain of TPK1 is sufficient to re-direct the plasma membrane TPK4 to the tonoplast.
|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.
|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).