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)
DOI:
https://doi.org/10.11603/2312-0967.2024.2.14747Keywords:
thiazoles, isoindole, anticancer activity, molecular docking, molecular dynamics simulationsAbstract
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.
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