Virtual Screening of Flavonoids Similar to Isoliquiritigenin as Inhibitors of FMS-like Tyrosine Kinase-3 (FLT3)

Abstract

Acute myeloid leukemia is a type of leukemia caused by the disruption of the maturity of the hematopoiesis process at the myeloid lineage. The cause is a mutation in FMS-like tyrosine kinase 3 (FLT3) that triggers unregulated proliferation and differentiation signaling, so it can be used as a target receptor in its treatment. This study aims to find flavonoid compounds as potential compounds for FLT3 inhibitors. The method in this study uses a similarity search to isoliquiritigenin to search for flavonoids and then uses virtual screening techniques and molecular docking of FLT3 as well as predictions of its bioavailability and toxicity properties. This study resulted in 60 ligands from similarity search results. After conducting virtual screening, molecular docking, and prediction of bioavailability, and toxicity, 13 test ligands were found that have the potential to be drug candidates. This research concludes that sophoradin has a bond-free energy (∆G) of -9,697 kcal/mol which is the ligand as the strongest bonding in this research. The results are potential for further research as FLT3 inhibitors as candidates for the treatment of acute myeloid leukemia.