Effects of the surface polarity of nanomaterials on their interaction with complement protein gC1q

There are increasing studies about the biocompatibility of nanomaterials (NMs) as their applications in biomedicine become more widespread. The biocompatibility of NMs involves the recognition by the immune system including complement protein gC1q. In this work, the interaction of graphene oxide (GO) and self-assembled monolayer (SAM)-coated gold (111) surface with gC1q was studied by molecular dynamics (MD) simulations. The impacts of surface polarity of GO on its interaction with gC1q and the possible immune response were discussed by comparing the binding behavior of gC1q to the GO sheets with different oxidation degrees (i.e., C₅O₁(OH)₁ and C₂₀O₁(OH)₁). We find the ghB module of gC1q tends to bind to GO sheet (C₅O₁(OH)₁) with strong surface polarity, as the ghB module forms more hydrogen bonds with this GO sheet. On the other hand, the ghC module of gC1q tends to bind to GO (C₂₀O₁(OH)₁) with weak surface polarity, as the ghC module tends to form pi-pi stacking and stronger hydrophobic interaction with this GO sheet. Similar phenomena are also found in the adsorption of gC1q with SAM: ghC prefers to bind to hydrophobic CH₃-SAM, and ghB prefers to bind to charged COO-SAM. The different binding modules of gC1q may result in different activation levels of complement system. Our findings suggest that the surface polarity of NMs regulates the interaction of NMs with gC1q and the subsequent immune response. In other words, the biocompatibility of NMs may be regulated by adjusting their surface polarity.