Leukemiais the most common leading cause of childhood malignancies.A recently research in nature genetics indicates that the SETD2 gene is associated with acute lymphoblastic leukemia. This study aims to identify the potent lead compounds from traditional Chinese medicine using virtual screening for SETD2 proteinagainst acute lymphoblastic leukemia. We also employed the molecular dynamics (MD) simulation to discuss the stability of docking poses of SETD2 proteins complexes with top three TCM candidates and control. According to the result in docking and MD simulation, coniselin and coniferylferulate have high binding affinity and stable interactions with SETD2 protein. Coniselin is isolated from the alcoholic extract of ConiselinumvaginatumThell.Coniferylferulate can be isolated from Angelica sinensis, Poriacocos (Schw.) Wolf, and Notopterygiumforbesii. Although SAH have more stable interactions with key residues in the binding domain than coniselin and coniferylferulate during MD simulation,the TCM compounds, coniselin and coniferylferulate, are still thepotential candidates as lead compounds for further study in drug development process with the SETD2 protein against acute lymphoblastic leukemia.
Keywords: Leukemia; Histone-lysine N-methyltransferase SETD2; traditional Chinese medicine (TCM); virtual Screening; molecular dynamics (MD)
