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Computational design of environmental sensors for the potent opioid fentanyl

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Reprogramming the B1 Domain of Streptococcal Protein G (GB1) : A Joint Theoretical and Experimental Investigation

Esra Bozkurt

Nature has the ability to cope with extreme pH, temperature and pressure, in addition to bestowing a wide array of functionalities to (bio)macromolecules. These specialized skills have attracted the interest of vast scientific communities especially in vie ...

EPFL2018

Computational Design of Deployable Auxetic Shells

Mark Pauly, Mina Konakovic Lukovic

We propose an interactive computational design method for deployable auxetic shells. We realize deployable auxetics as triangular linkages that can be actuated with simple expansive mechanisms to assume a desired freeform target shape. The core feature of ...

2018

DNA-BSA interaction, cytotoxicity and molecular docking of mononuclear zinc complexes with reductively cleaved N2S2 Schiff base ligands

Kurt Schenk, Farzaneh Fadaei Tirani

The synthesis of three potentially tetradentate, N2S2 Schiff-base-ligands, containing a disulfide bond, (LSSLThio)-S-Thio(L1), (LSSLBr)-S-Br(L2) and (LSSLDiMeO)-S-DiMeO (L3) are reported. These ligands undergo reductive disulfide bond scission upon reactio ...

ELSEVIER SCIENCE SA2018

Predicting polymorphism in molecular crystals using orientational entropy

Pablo Miguel Piaggi, Michele Parrinello

We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant polymorphs. This id ...

National Academy of Sciences2018

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

Computational methods and modeling of cellular function for the optimization of protein production and the study of cellular disease states

Joana Raquel Pinto Vieira

Systems biology is a multidisciplinary field that weaves together all the basic sciences through the use of computational and bioinformatics tools, to provide a more integrative view of the complex molecular interactions taking place within and among cells ...

EPFL2017

Nitroarenes as Antitubercular Agents: Stereoelectronic Modulation to Mitigate Mutagenicity

Joao Pedro De Almeida Neres

Nitroarenes are less preferred in drug discovery due to their potential to be mutagenic. However, several nitroarenes were shown to be promising antitubercular agents with specific modes of action, namely, nitroimidazoles and benzothiazinones. The nitro gr ...

Wiley-V C H Verlag Gmbh2016

2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1

Stewart Cole, Neeraj Dhar, Florence Pojer, Ruben Hartkoorn, Joao Pedro De Almeida Neres, Gaëlle Séraphine Kolly

Phenotypic screening of a quinoxaline library against replicating Mycobacterium tuberculosis led to the identification of lead compound Ty38c (3-((4-methoxybenzyl)amino)-6-(trifluoromethyl)quinoxaline-2-carboxylic acid). With an MIC99 and MBC of 3.1 mu M, ...

American Chemical Society2015

Antihypertensive drugs metabolism: an update to pharmacokinetic profiles and computational approaches

Vassily Hatzimanikatis, Ljubisa Miskovic, Aikaterini Zisaki

Drug discovery and development is a high-risk enterprise that requires significant investments in capital, time and scientific expertise. The studies of xenobiotic metabolism remain as one of the main topics in the research and development of drugs, cosmet ...

Bentham Science Publishers2015

Pyridomycin bridges the NADH- and substratebinding pockets of the enoyl reductase InhA

Stewart Cole, Florence Pojer, Ruben Hartkoorn, Joao Pedro De Almeida Neres

Pyridomycin, a natural product with potent antituberculosis activity, inhibits a major drug target, the InhA enoyl reductase. Here, we unveil the co-crystal structure and unique ability of pyridomycin to block both the NADH cofactor- and lipid substrate-bi ...

Nature Publishing Group2014