Related Experiment Video
Updated: Aug 5, 2026
14:52
Fabrication of Three-Dimensional Graphene-Based Polyhedrons via Origami-Like Self-Folding
Published on: September 23, 2018
Atomistic Insights into Graphene Oxide Dot Interactions with Integrin αVβ3 from Microsecond Simulations
Giulia Frigerio1,2, Jules Grollier1, Paulo Siani1,2
1Department of Materials Science, University of Milano-Bicocca, Via R. Cozzi 55, 20125 Milan, Italy.
Nanomaterials (Basel, Switzerland)
|July 27, 2026
Summary
Cyclic Arg-Gly-Asp (cRGD) functionalized graphene oxide (GO) dots stably bind to integrin αVβ3, crucial for cancer drug delivery. Molecular dynamics simulations reveal preserved integrin structure and insights into nanocarrier interactions.
Area of Science:
- Biomaterials Science
- Nanotechnology
- Computational Biology
Background:
- Graphene oxide (GO) nanomaterials functionalized with targeting ligands show promise for selective cancer drug delivery.
- Integrin αVβ3 is a key target in solid tumors, often addressed with cyclic Arg-Gly-Asp (cRGD) peptides.
Purpose of the Study:
- To investigate the molecular interactions between cRGD-functionalized GO dots and integrin αVβ3 using all-atom molecular dynamics simulations.
- To understand the specific ligand recognition and non-specific nanocarrier/receptor interactions at an atomistic level.
Main Methods:
- All-atom molecular dynamics (MD) simulations of multiple 1 μs replicas.
- Characterization of interactions between integrin αVβ3 and a nanocarrier (GO dot coated with polyethylene glycol (PEG) and functionalized with cRGD ligands).
Main Results:
- cRGD binding within the integrin-binding pocket is stable, confirming effective receptor recognition.
- Both PEG-cRGD chains and the GO surface engage in additional contacts with the integrin, influenced by GO plane orientation.
- The structural dynamics of integrin αVβ3 remain preserved upon nanocarrier binding.
Conclusions:
- Atomistic insights into the interplay between ligand-mediated and multivalent surface-mediated interactions of GO-based nanocarriers with integrins.
- Provides a foundation for the rational design of selective nanocarriers for enhanced cancer therapy.
Keywords:
RGDactive targetingcancer therapyinorganic nanomaterialligandmolecular dynamicsnanomedicinenanoparticlepolyethylene glycolprotein receptorMore Related Videos
Related Concept Videos
01:17Intracellular Signaling Affects Focal Adhesions
Integrins act both as extracellular input receivers and as intracellular processing activators. As their name suggests, integrins are entirely integrated into the membrane structure. Their hydrophobic membrane-spanning regions interact with the phospholipid bilayer's hydrophobic region. These membrane receptors provide extracellular attachment sites for effectors like hormones and growth factors. They activate intracellular response cascades when their effectors are bound and active.
Some...
Some...
01:15Activation of Integrins
Integrins bind ligands and transmit information from outside the cell to inside or vice-versa through an "outside-in signaling" or "inside-out signaling."
In "outside-in signaling," external factors in the extracellular space bind to exposed ligand binding sites on integrins. This causes the inactive protein to undergo a conformational change to become active. Integrins are often clustered on the cell membrane. Repetitive and regularly spaced ligand binding events provide an effective stimulus.
In "outside-in signaling," external factors in the extracellular space bind to exposed ligand binding sites on integrins. This causes the inactive protein to undergo a conformational change to become active. Integrins are often clustered on the cell membrane. Repetitive and regularly spaced ligand binding events provide an effective stimulus.
01:24Overview of Cell-Matrix Interactions
The extracellular matrix or ECM holds cells together to form a tissue and allows the cells within the tissue to communicate. ECM comprises proteins such as fibronectin, collagen, laminin, etc. The most abundant protein in this space is collagen. Collagen fibers are interwoven with carbohydrate-containing protein molecules called proteoglycans. ECM allows cell migration and provides a structural scaffold at cell adhesion that anchors the cell when the extracellular matrix proteins interact with...