In Vitro Evaluation of In Silico Screening Approaches in Search for Selective ACE2 Binding Chemical Probes.

New models for ACE2 receptor binding, based on QSAR and docking algorithms were developed, using XRD structural data and ChEMBL 26 database hits as training sets. The selectivity of the potential ACE2-binding ligands towards Neprilysin (NEP) and ACE was evaluated. The Enamine screening collection (3.

Mitochondria from rat uterine smooth muscle possess ATP-sensitive potassium channel.

The objective of this study was to detect ATP-sensitive K uptake in rat uterine smooth muscle mitochondria and to determine possible effects of its activation on mitochondrial physiology. By means of fluorescent technique with usage of K-sensitive fluorescent probe PBFI (potassium-binding benzofuran isophthalate) we showed that accumulation of K ions in isolated mitochondria from rat myometrium is sensitive to effectors of K-channel (ATP-sensitive K-channel) - ATP, diazoxide, glibenclamide and 5HD (5-hydroxydecanoate). Our data demonstrates that K uptake in isolated myometrium mitochondria results in a slight decrease in membrane potential, enhancement of generation of ROS (reactive oxygen species) and mitochondrial swelling.

Sensing of adenosine-5'-triphosphate anion in aqueous solutions and mitochondria by a fluorescent 3-hydroxyflavone dye.

The current work demonstrates the formation of complexes between the tetraanion adenosine-5'-triphosphate (ATP) and the flavone derivative 3-hydroxy-4'-(dimethylamino)flavone (FME). Two kinds of complexes are evidenced. The higher affinity ATP-FME complex corresponds to a stacking of the two aromatic molecules and leads to a strong hypochromicity of the absorption spectrum of the dye.

Fluorometric detection of adenosine triphosphate with 3-hydroxy-4'-(dimethylamino)flavone in aqueous solutions.

An effect of appearance of new band in the excitation spectra of 3-hydroxy-4'-(dimethylamino)flavone (FME probe) in presence of adenosine triphosphate (ATP) is described. Considerable shift of new band up to the red and increase of fluorescence intensity points to the formation of FME-ATP associate, in which FME molecule undergoes to a strong electrostatic stabilization by tetra-charged ATP anion. It is shown the FME anion formation is possible under influence of ATP in the studied conditions.