ABSTRACT
Functionality of articular cartilage results from complex interactions between its molecular components. Among many biomolecules, two are of prime importance for lubrication: hyaluronic acid (HA) and phospholipids (PL). The purpose of this study is to discuss a mechanism of interaction between these two components and how their synergies contribute to nanobiolubrication of articular cartilage. Preliminary molecular dynamics simulations have been performed to investigate these interactions by adopting a capstan-like mechanism of action. By applying a constant pulling force to both ends of a HA molecule, wrapped around a PL micelle, we viewed the rotation of the PL micelle. The simulations were performed upon two physicochemical constraints: force- and solvent-dependency. The results show the efficiency of rotation from intermolecular bond creation and annihilation. We found a direct relation between the available surface of the micelle and the magnitude of the force, which varies significantly through the unwinding. The movement of the attached molecules is characterized by a slide-to-roll relation, which is affected by the viscosity of the surrounding medium. As a consequence, two solvents were studied for specific force conditions and the molecular dynamics simulation exhibited double the slide-to-roll coefficient for the viscous solvent as compared to its low-viscosity limit.
