Abstract
This research focuses on the in-silico design of multi-target agents for acute myeloid leukemia (AML), targeting GSK-3β and VEGFR2. Using TTD data, we selected a promising target pair and considered 20,818 agents. Ligand-based screening in ChEMBL identified compounds with diverse structures and favorable interactions. Protein structures (GSK-3β: PDB ID 1Q5K, VEGFR2: PDB ID 3QTK) underwent rigorous quality assessment, indicating high-quality models. Molecular docking revealed varied affinities, with CHEMBL183504 showing strong affinity for GSK-3β in pocket C1, and CHEMBL185922 for VEGFR2 in pocket 2. CHEMBL181959 exhibited dual affinity. Further experimental validation is needed. In conclusion, this study provides insights for AML therapy, guiding compound selection and structural quality assessment for potential drug development
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