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Structural Insights into the Osteopontin-Aptamer Complex by Molecular Dynamics Simulations

By Giovanni La Penna and Riccardo Chelli


Osteopontin is an intrinsically disordered protein involved in tissue remodeling. As a biomarker for pathological hypertrophy and fibrosis, the protein is targeted by an RNA aptamer. In this work, we model the interactions between osteopontin and its aptamer, including mono- (Na+) and divalent (Mg2+) cations. The molecular dynamics simulations suggest that the presence of divalent cations forces the N-terminus of osteopontin to bind the shell of divalent cations adsorbed over the surface of its RNA aptamer, the latter exposing a high negative charge density. The osteopontin plasticity as a function of the local concentration of Mg is discussed in the frame of the proposed strategies for osteopontin targeting as biomarker and in theranostic

Topics: osteopontin, aptamers, intrinsically disordered proteins, molecular models, ion condensation, Chemistry, QD1-999
Publisher: Frontiers Media S.A.
Year: 2018
DOI identifier: 10.3389/fchem.2018.00002/full
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