Insight into Molecular Mechanism of Human Insulin Encapsulation into the Polyacrylic Acid/Deoxycholic Acid-Modified Chitosan Nanogel: An Experimental and Molecular Dynamics Investigation

•The interaction between human recombinant Insulin and Deoxycholic Acid/Polyacrylic Acid-Modified Chitosan (CDP) was studied.•The van der Waals and electrostatic interactions play an essential role in insulin-CDP complexation process initiation.•The number of CDP chains around Insulin can affect the interacting forces between Insulin residues and CDP polymers.•CDP nanoparticles have no destructive effects on Insulin structure.