Computational study of the interaction between natural rubber α-terminal groups and l-quebrachitol, one of the major components of natural rubber

Natural rubber is a biomaterial with unique physical and chemical features that are indispensable for many industrial applications. It is widely accepted that the α-terminal groups of its biopolymer molecules play a critical role in its exceptional characteristics. Herein, we used molecular dynamics to model recently structurally defined α-terminal groups and their interaction with l-quebrachitol, which is the second most common compound found in natural rubber particles. Natural rubber is a biopolymer with unique features widely used in many industrial applications. It is composed mainly by large high-molecular-weight polymeric chains of cis-1,4-polyisoprene with distinct α-terminal groups, which are thought to give natural rubber its specific features. The second most abundant molecule in natural rubber is L-quebrachitol, a cyclic polyol which function is not clear. Here we studied using atomistic simulations the interaction of L-quebrachitol with the hydrophobic natural rubber and its interaction with specific α-terminal groups, suggesting it binds preferentially with specific α-terminal groups.