In Silico Study of the Mechanism of Antiсancer Activity of (E)-2-((5-(3-(2-Fluorophenyl)acryloyl)-4-Methylthiazol-2-Yl)amino)isoindoline-1,3-Dione (Les-6489)

The aim of the work. To predict the mechanisms of antiсancer activity using modern web tools for the compound Les-6489. Materials and Methods. Molecular docking of EGFR and HER2 tyrosine kinases was performed for compound Les-6489. To evaluate the stability of complexes with Les-6489, molecular dynamics (MD) simulations were performed using GROMACS 13, which is accessed through the SiBioLead server. Results and Discussion. As a result of in silico studies, a mechanism of antitumor activity was predicted for the studied compound Les-6489, which is implemented by inhibiting EGFR and HER2 tyrosine kinases. Conclusions. The obtained results may become a platform for further structural optimization of the identified thiazole-isoindole hybrid molecule in the development of modern anticancer agents.