QSPR Study on the Binding Constants of Coumarins and Human Serum Albumin

Abstract

The binding constants of a series of coumarins and human serum albumin (HSA) in fluorescence technique were modeled with the aid of multiple stepwise linear regressions.The chemical structure of coumarins is depicted by combination of quantum and topological descriptors calculated from the molecular structures.The model could predict the binding constants of coumarins and HSA with satisfactory results.The binding of coumarins to HSA shows a relationship with TE,DIPZ,lgP of coumarins molecules, which is useful for the design and screening of medicines.