Nitrosubstituted analogs
of isoxazolines
and isoxazolidines:
a surprising estimation
of their biological activity
via molecular docking.

2023 vol 2 issue 1
Full paper

K. Zawadzińska, B. Gostyński

Pages 25-46


The biological activities in the field of antimicrobial application of trihalomethylated isoxazolines and isoxazolidines were investigated by means of molecular docking. In our work, we compared these two groups of heterocyclic compounds due to their strength of non-covalent binding affinity with several exemplary proteins that are known to partake in various biological processes. The obtained results show that the investigated compounds possess higher binding affinities to selected proteins than many hitherto known and applied compounds.

isoxazolines, isoxazolidines, molecular docking, molecular dynamics, biological activity

First published: 14.02.2023