Theoretical Studies Aimed at Finding FLT3 Inhibitors and a Promising Compound and Molecular Pattern with Dual Aurora B/FLT3 Activity.

摘要: FLT3 and dual Aurora B/FLT3 inhibitors have shown relevance in the search for promising new anticancer compounds, mainly acute myeloid leukemia (AML). This study was designed to investigate interactions between human kinase domain with several indolin−2-one derivatives, structurally similar Sunitinib. Molegro Virtual Docker (MVD) software utilized docking analyses. The predicted model of training group, considering nineteen amino acid residues, performed Chemoface, achieved an R2 0.82, suggesting that binding conformations ligands are reasonable, data can be used predict interaction energy other molecular patterns. MolDock Score compound 1 showed more stable (–233.25 kcal mol−1) than studied, while Sunitinib presented as one least (–160.94 mol−1). Compounds IAF70, IAF72, IAF75, IAF80, IAF84, IAF88 highlighted derivatives synthesis biological evaluation against FLT3. Furthermore, IAF79 considered a inhibitor, its pattern exploited synthetically may become drugs treatment cancers, including AML.