Abstract
Aim: To investigate novel isoxazole amide SMYD3 inhibitors as adjuvant anticancer agents for multiple cancers.
Background: SET and MYND Domain-Containing Protein 3 is a hopeful therapeutic target for breast, liver, colon, and prostate cancer.
Objective: Novel SMYD3 inhibitors were predicted by the 3D-QSAR models.
Methods: In this present work, 3D-QSAR, molecular docking and molecular dynamics (MD) simulations were performed on a series of isoxazole amides-based SMYD3 inhibitors.
Results: Molecular docking revealed residues important to protein-compound interactions, indicating that SMYD3 inhibitors have a strong affinity with and bind to key protein residues such as TYR239, MET190, LYS297 and VAL368. The molecular docking results were further validated by molecular dynamics simulations.
Conclusion: The above information provided significant guidance for the design of novel SMYD3 inhibitors.
