Toxic Effect of Fullerene and Its Derivatives upon the Transmembrane β₂-Adrenergic Receptors.

ABSTRACT: Numerous experiments have revealed that fullerene (C₆₀) and its derivatives can bind to proteins and affect their biological functions. In this study, we explored the interaction between fullerine and the β₂-adrenergic receptor (β₂AR). The MD simulation results show that fullerene binds with the extracellular loop 2 (ECL2) and intracellular loop 2 (ICL2) of β₂AR through hydrophobic interactions and π-π stacking interactions. In the C₆₀_in1 trajectory, due to the π-π stacking interactions of fullerene molecules with PHE and PRO residues on ICL2, ICL2 completely flipped towards the fullerene direction and the fullerene moved slowly into the lipid membrane. When five fullerene molecules were placed on the extracellular side, they preferre

SUBMITTER: Ren L 

PROVIDER: S-EPMC9323646 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature