Structural view of insulin adsorption on the multiple sizes of Cu nanoparticles; molecular dynamics simulation study

Arch Biochem Biophys. 2022 Apr 12:109219. doi: 10.1016/j.abb.2022.109219. Online ahead of print.ABSTRACTCopper nanoparticles with different sizes cause significant changes in humans, and their interaction with biological molecules such as proteins is one of molecular biology's most critical and difficult challenges. One of the valuable tools for understating the mechanisms of different protein-nanoparticle interactions are molecular dynamics simulations. The present work attempts to understand how insulin interaction mechanisms Cu nanoparticles of different sizes (2, 6, and 10 nm) may occur with the molecular dynamics simulations methods. According to the results, in comparison to 2 and 6 nm nanoparticles, insulin interaction with the Cu 10 nm nanoparticle surface exhibits higher relative stability. The Van der Waals Forces (VDW) interactions show that by increasing the nanoparticle size from 2 nm to 6 nm (-673.32 and -847.83Kj/mol, respectively), the VDW energy leads to a significant increase. Although in the CU 10 nm, a noticeable decrease in VDW energy interaction was demonstrated (-357.21Kj/mol) due to present of three disulfide bond which act as a node that limits the excessive opening of insulin and another reason is the decline of surface electron density with increasing Cu-NP size. The secondary structure changes of insulin in the interaction with different sizes of Cu nanoparticles show the B-chain of insulin in the 2 and 6 nm nanoparticles systems had an essential r...
Source: Archives of Biochemistry and Biophysics - Category: Biochemistry Authors: Source Type: research