Quantitative structure–activity relationship

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Related publications (30)

Synthesis and crystal structure of a chiral lactam and three amino alcohols as potential protein tyrosine phosphates 1B inhibitors

Rosario Scopelliti

Chiral lactam 2 and three chiral 3-amino alcohols 3-5 have been synthesized and characterized by Sspectroscopic techniques. Regioselective ring opening reaction of chiral styrene oxide by an amine nucle-ophile was confirmed by X-ray diffraction data. Ligan ...

Pergamon-Elsevier Science Ltd2017

A computer-based prediction platform for the reaction of ozone with organic compounds in aqueous solution: kinetics and mechanisms

Urs von Gunten, Minju Lee, Kathrin Fenner

Ozonation of secondary wastewater effluents can reduce the discharge of micropollutants by transforming their chemical structures. Therefore, a better understanding of the formation of transformation products during ozonation is important. In this study, a ...

Royal Soc Chemistry2017

Discovery and Biosynthesis of Gladiolin: A Burkholderia gladioli Antibiotic with Promising Activity against Mycobacterium tuberculosis

Stewart Cole, Ruben Hartkoorn, Anthony Vocat

An antimicrobial activity screen of Burkholderia gladioli BCC0238, a clinical isolate from a cystic fibrosis patient, led to the discovery of gladiolin, a novel macrolide antibiotic with potent activity against Mycobacterium tuberculosis H37Rv. Gladiolin i ...

Amer Chemical Soc2017

Polar Hinges as Functionalized Conformational Constraints in (Bi) cyclic Peptides

Christian Heinis, Sangram Shivdas Kale

Two polar hinges for cyclization of peptides have been developed, leading to bicyclic peptides and cyclized peptides with improved solubility and biological activity. Increasingly, we note that a good aqueous solubility of peptides is an absolute prerequis ...

Wiley-Blackwell2017

Application of imaging mass spectrometry approaches to facilitate metal-based anticancer drug research

Paul Joseph Dyson, Anders Meibom, Sarah Theiner

Mass spectrometry imaging is being increasingly used in metal-based anticancer drug development to study elemental and/or molecular drug distributions in different biological systems. The main analytical tools employed are SIMS (especially nanoSIMS), LA-IC ...

Royal Society of Chemistry2017

Chelating agents as coating molecules for iron oxide nanoparticles

Heinrich Hofmann, Marijana Mionic Ebersold, Josefina Adriana Maria Bastiaansen, Débora Bonvin

Due to their high chemical affinity towards metal ions, chelating agents (CAs) have been used for decades for water purification, but also for protection against metal intoxication and in nanomedicine as linking molecules at the surface of nanoparticles. H ...

RSC Publishing2017

Thermal Stability Predictions for Inherently Safe Process Design Using Molecular-Based Modelling Approaches

Thierry Meyer, Annik Nanchen, Francis Stoessel, Nadia Baati

For efficient inherently safe design, awareness of all available options at the appropriate decision-making moment is key. Simulations offer both timely availability and large screening possibilities. Therefore computer-aided product design gained in popul ...

Aidic Servizi Srl2016

Prediction of logP for Pt(II) and Pt(IV) complexes: Comparison of statistical and quantum-chemistry based approaches

Hristo Plamenov Varbanov

The octanol/water partition coefficient, logP, is one of the most important physico-chemical parameters for the development of new metal-based anticancer drugs with improved pharmacokinetic properties. This study addresses an issue with the absence of publ ...

Elsevier Science Inc2016

Predictive Models for Thermal Stability and Explosive Properties of Chemicals from Molecular Structure

Nadia Baati

Industrial chemical processes may involve thermal risks as most of the reactions performed are exothermic, the chemicals used are often thermally unstable, and the operating conditions are set to induce high conversion and throughput. Besides the reactive ...

EPFL2016

Development of 3,5-Dinitrobenzylsulfanyl-1,3,4-oxadiazoles and Thiadiazoles as Selective Antitubercular Agents Active Against Replicating and Nonreplicating Mycobacterium tuberculosis

Stewart Cole, Anthony Vocat, Edina Rita Székely

Herein, we report the discovery and structure activity relationships of 5-substituted-2-[(3,5-dinitrobenzyl)-sulfanyl]-1,3,4-oxadiazoles and 1,3,4-thiadiazoles as a new class of antituberculosis agents. The majority of these compounds exhibited outstanding ...

American Chemical Society2016

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