Characterization of diadzein-hemoglobin binding using optical spectroscopy and molecular dynamics simulations

► Binding of isoflavonoid diadzein with human hemoglobin was investigated. ► Spectroscopic, molecular docking and dynamics studies were carried out. ► β-Trp-37 serves as good indicator for the microenvironment of diadzein inside the protein. ► Diadzein does not interfere with the functionality of the heme of hemoglobin. ► Overall secondary structure of the protein remains unchanged in the presence of the drug.