We report on the catalytic activity of commercially available Ru-indenylidene and "boomerang" complexes C1, C2 and C3 in acyclic diene metathesis (ADMET) polymerization of a fully renewable α,ω-diene. A high activity of these catalysts was observed for the synthesis of the desired renewable polyesters with molecular weights of up to 17000 Da, which is considerably higher than molecular weights ...

In the context of the dangerous phenomenon of fungal resistance to the available therapies, we present here the chemical synthesis of a new series of thiazolyl-triazole Schiff bases B1-B15, which were in vitro assessed for their anti-Candida potential. Compound B10 was found to be more potent against Candida spp. when compared with the reference drugs Fluconazole and Ketoconazole. A docking stu...

Objective: This study aims to obtain a good activity of radiotheranostic kit for cancer which is built by combining (S)-2-amino-4-(3,5-dichlorophenyl) butanoic acid (ADPB) with various bifunctional chelators.
 Methods: was conducted through in silico method that consists molecular docking simulation using AutoDock 4 as well ADMET prediction vNN-ADMET and Pre-ADMET. Six chelators (i.e. CTPA...

Following studies in the late 1990s that indicated that poor pharmacokinetics and toxicity were important causes of costly late-stage failures in drug development, it has become widely appreciated that these areas should be considered as early as possible in the drug discovery process. However, in recent years, combinatorial chemistry and high-throughput screening have significantly increased t...

A simple, one-pot approach to synthesize random semicrystalline/amorphous multiblock copolymers (12-17 blocks per chain on average) is demonstrated that takes advantage of acyclic diene metathesis (ADMET) polymerization of α,ω-divinyl-terminated telechelic polyolefins. This synthetic approach offers a generic, viable and economical route to polyolefin-based multiblock copolymers and may be exte...

This structure-free method uses the surface polarities as defined in the quantum chemically based conductor-like screening model for realistic solvation (COSMO-RS). The histograms of these surface polarities, the so-called sigma profiles, have been proven sufficient for the accurate calculation of partition and adsorption coefficients and, therefore, of relevant ADMET parameters such as solubil...

assays in drug discovery and life science research. These assays are used, for example, in assay development to determine appropriate concentration ranges, in secondary screening to evaluate pharmacological response, and in early Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) to determine toxicological effects. The ability to rapidly and accurately produce dilution curves ...

A one-pot synthesis of polyrotaxanes has been developed. The method employs a supramolecular monomer comprising a polymerizable ammonium salt and crown ether, in combination with dynamic ADMet polymerization. Ultimately, highly efficient complexation, polymerization, and end-capping were accomplished in a single operation to yield polyrotaxanes with M(w) up to 19.3 kDa and >80% of the repeat un...