ACYL DERIVATIVES OF 4-(6-PHENYL-7H-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZIN-3-YL)ANILINE AS POTENTIAL INHIBITORS OF 5BK8 AND 9EHA PROTEINS
This study investigated the binding properties of newly synthesized biologically active compounds toward the SHP2 protein
tyrosine phosphatase using a molecular docking approach. The crystal structure of SHP2 (PDB ID: 5BK8) was obtained from the
Protein Data Bank and prepared for docking calculations using BIOVIA Discovery Studio. Three-dimensional structures of the
ligands were generated and geometrically optimized with Avogadro software. Molecular docking simulations were carried out
using AutoDock Vina to evaluate binding affinity, ligand orientation, and interactions with amino acid residues located in the active
site of the protein. The obtained results demonstrated favorable binding characteristics of the investigated compounds and suggested
their potential as promising SHP2 inhibitors. These findings provide a theoretical basis for further experimental validation and the
development of novel targeted therapeutic agents
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