Experimental and theoretical investigation of interaction between bovine serum albumin and the mixture of caffeic acid and salicylic acid as the antioxidants

In the present work, interaction between bovine serum albumin (BSA) with caffeic acid (CA), salicylic acid (SA) and the mixture of these components were studied by experimental and computational methods In the experimental measurements, differential pulse voltammetry (DPV) and UV-vis spectrophotometry (UV-Vis) were separately used to investigate the nature of interactions. Also, some of the thermodynamics parameters were obtained from these measurements. At the second step, the chemometric methods including multivariate curve resolution-alternating least squares (MCR-ALS) and parallel factor analysis (PARAFAC) were used since the results of the experimental measurements have a strongly overlapping signals. For this purpose, a three-way array was resolved by PARAFAC and a row- and column-wise augmented matrix, which built with DPV and UV-vis sub-matrices, were analyzed using MCR-ALS. The interesting results for stoichiometry and electrochemical behaviors of these components were obtained by using the proposed algorithms. Finally, molecular docking were applied to compare experimentally determined binding parameters with molecular modelling. According to the obtained results an excellent agreement was found between experimental and computational results.