Combined fluorescence spectroscopy and molecular modeling studies on the interaction between harmalol and human serum albumin

► The interaction between harmalol and human serum albumin has been investigated. ► The results obtained revealed that harmalol has moderate affinities for HSA and binds mainly to subdomain IIA. ► Hydrogen bonding formation and van der Waals forces play major role in the binding process. ► Excellent agreement was found between the experimental and theoretical results regarding the mechanism of binding and binding constants.