molecular docking

This study explores the relationships of evaporation dynamics, metal oxide semiconductor (MOS) sensor analysis, sensory panel perception of essential oils, and molecular docking interactions of D-limonene, eugenol, citronellol, isoamyl acetate, and cis-3-hexen-1-ol. The VOCs showed strong correlations (Pearson r=0.96–0.98) between evaporation rate and odor intensity for D-limonene, isoamyl acetate, and cis-3-hexen-1-ol, whereas eugenol exhibited low correlations. Real-time MOS data validated these evaporation profiles.

The biological activity screening of thiosulfonoesters was carried out using the SuperPred, SwissTargetPrediction, and molecular docking programs. Based on the obtained data from virtual screening, promising directions for experimental biological investigations of S-esters 4-acetylaminobenzenethiosulfoacid were identified.

The diseases of cardiovascular system and oncology are share the first place among all diseases, both in Ukraine and in the world. The problem of arterial thrombosis is one of the important factors that determine the outcome of the diseases.