Cappelletti, Ariel L Machado, Noelia D Veglia, Alicia V
Published in
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
The interaction between the ionic liquid 1-ethyl-3-methylimidazolium bromide (EMIMBr) and the macrocyclic compound p-tert-buthylthiacalix[4]arene (TC4) in solution ethanol/water 3/1 V/V was investigated by spectrophotometry and spectrofluorimetry. The UV-Vis spectra of the system (EMIMBr + TC4) were completely additive. The addition of EMIMBr decre...
Azadbakht, Reza Hakimi, Mohammad Khanabadi, Javad
Published in
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
A new dialdehyde was designed and synthesized containing naphthalene groups, and then its macrocycle was prepared with 1,4-diaminobuthan. A modified nanoprecipitation method has been reported for the preparation of the nanoparticles. In this method, to obtain nanoparticles with small particle sizes, the nucleation rate was increased with decreasing...
Rodriguez, Frédéric Saffon, Nathalie Sammartino, José Camilla Degiacomi, Giulia Pasca, Maria Rosalia Lherbet, Christian
Published in
Bioorganic chemistry
Two macrocyclic derivatives based on the triclosan frame were designed and synthesized as inhibitors of Mycobacterium tuberculosis InhA enzyme. One of the two molecules M02 displayed promising inhibitory activity against InhA enzyme with an IC50 of 4.7 μM. Molecular docking studies of these two compounds were performed and confirmed that M02 was mo...
Santos-Martins, Diogo Eberhardt, Jerome Bianco, Giulia Solis-Vasquez, Leonardo Ambrosio, Francesca Alessandra Koch, Andreas Forli, Stefano
Published in
Journal of computer-aided molecular design
In this paper we describe our approaches to predict the binding mode of twenty BACE1 ligands as part of Grand Challenge 4 (GC4), organized by the Drug Design Data Resource. Calculations for all submissions (except for one, which used AutoDock4.2) were performed using AutoDock-GPU, the new GPU-accelerated version of AutoDock4 implemented in OpenCL, ...
Klein, Gregor Llevot, Audrey Löser, Pia Bitterer, Benjamin Helfferich, Julian Wenzel, Wolfgang Barner-Kowollik, Christopher Meier, Michael A. R.
Abstract: The efficient preparation of functional rigid and soluble macrocycles remains a challenge for synthetic chemists. Here, we exploit the thermodynamic control of dynamic covalent chemistry to investigate the influence of the monomer structure on the macrocyclization selectivity. A series of rigid cyclic hexamer has been synthesized by imine...
Dougherty, Patrick G Sahni, Ashweta Pei, Dehua
Published in
Chemical reviews
Approximately 75% of all disease-relevant human proteins, including those involved in intracellular protein-protein interactions (PPIs), are undruggable with the current drug modalities (i.e., small molecules and biologics). Macrocyclic peptides provide a potential solution to these undruggable targets because their larger sizes (relative to conven...
Shalaeva, Ya V Morozova, Ju E Shumatbaeva, A M Nizameev, I R Kadirov, M K Antipin, I S
Published in
Data in brief
The data provided in this paper are associated with the data in the «Binding of L-tryptophan and bovine serum albumin by novel gold nanoparticles capped with amphiphilic sulfonatomethylated calixresorcinarenes» paper (Shalaeva et al., 2019). Here, we represent i) the characterization data of calixresorcinarenes capped gold nanoparticles obtained by...
Zhou, Chenggang Ni, Jiadong Zhang, Dan Sun, Chang
Published in
Carbohydrate polymers
Metal selective adsorbent (MCPP-SA-MCC) was synthesized by the reaction of macrocyclic pyridone pentamer (MCPP) with succinic acid anhydride modified microcrystalline cellulose (SA-MCC). Selectivity of the tailor-made adsorbent to metal cations was studied by measuring its competitive adsorption ability to nine metal cations (Ba2+, Pb2+, Cd2+, Mn2+...
Serrano, Julio F Lee, JuYeon Daniel Curet, L Hagler, Lauren D Bonson, Sarah E Schuster, Emma J Zimmerman, Steven C
Published in
Bioorganic & medicinal chemistry
We describe the molecular design, synthesis, and investigation of a series of acridine-triaminotriazine macrocycles that selectively bind to CTG trinucleotide repeats in DNA with minimal nonspecific binding. The limited conformational flexibility enforces the stacking of the triaminotriazine and acridine units. Isothermal titration calorimetry stud...
Klein, Gregor Llevot, Audrey L�ser, Pia Bitterer, Benjamin Helfferich, Julian Wenzel, Wolfgang Barner-Kowollik, Christopher Meier, Michael A.R.
Abstract: The efficient preparation of functional rigid and soluble macrocycles remains a challenge for synthetic chemists. Here, we exploit the thermodynamic control of dynamic covalent chemistry to investigate the influence of the monomer structure on the macrocyclization selectivity. A series of rigid cyclic hexamer has been synthesized by imine...
