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Temperature-Dependent Estimation of Gibbs Energies Using an Updated Group-Contribution Method
Reaction-equilibrium constants determine the metabolite concentrations necessary to drive flux...
A novel codrug made of the combination of ethionamide and its potentiating booster: synthesis, self-assembly into nanoparticles and antimycobacterial evaluation
Ethionamide (ETH) is one of the most widely used second-line chemotherapeutic drugs for the...
Novel medium-throughput technique for investigating drug-cyclodextrin complexation by pH-metric titration using the partition coefficient method
The present study was aimed to develop a medium-throughput screening technique for investigation of...
Characterization of the Penetration of the Blood–Brain Barrier by High-Performance Liquid Chromatography (HPLC) Using a Stationary Phase with an Immobilized Artificial Membrane
The biological activity of drugs on organisms is associated with the pharmacokinetic properties,...
Potential of marine natural products against drug-resistant bacterial infections
Natural products have been a rich source of compounds with structural and chemical diversity for...
Occurrence of emerging persistent and mobile organic contaminants in European water samples
The release of persistent and mobile organic chemicals (PMOCs) into the aquatic environment puts...
Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2‑AminopyridineBased Scaffolds with a Fluorobenzene Linker
Inhibition of neuronal nitric oxide synthase (nNOS) is a promising therapeutic approach to treat...
Revealing the Conformational Preferences of Proteinogenic Glutamic Acid Derivatives in Solution by 1 H NMR Spectroscopy and Theoretical Calculations
The conformational preferences of proteinogenic glutamic acid esterified (GluOMe) and N-acetylated...
In Silico Fragment-Based Design Identifies Subfamily B1 Metallo-B- lactamase Inhibitors
Zinc ion-dependent β-lactamases (MBLs) catalyze the hydrolysis of almost all β-lactam antibiotics...
Novel anti-prostate cancer scaffold identified by the combination of in silico and cell-based assays targeting the PI3K-AKT-mTOR pathway
Phenotypic assays were performed in prostate cancer cell lines to describe the biological activity...
Integrated In Silico Fragment-Based Drug Design: Case Study with Allosteric Modulators on Metabotropic Glutamate Receptor 5
GPCR allosteric modulators target at the allosteric binding pockets of G proteincoupled receptors...
Potent 3-Hydroxy-2-Pyridine Aldoxime Reactivators of Organophosphate-Inhibited Cholinesterases with Predicted Blood–Brain Barrier Penetration
A new series of 3-hydroxy-2-pyridine aldoxime compounds have been designed, synthesised and tested...