In this work, thermodynamic parameters of micellization and binding of protein with surfactant in presence of co-solvents were derived using experimental and theoretical methods. Multi Ligand Simultaneous Docking (MLSD) was done with 8 pocket sites of BSA and BP3 behaved as the best binding site for CPC + Glycerol and CPC + DMSO. Finally, quantum chemistry calculations showed that the main intermolecular interactions between the (CPC + Glycerol)-BSA and (CPC + DMSO)-BSA were mainly governed by hydrogen bonding and van der Waals forces, promoting micelle formation and allowing the supramolecular assemblies. The theoretical calculations are in good agreement with the experimental results.