Mechanism of RGD-conjugated nanodevice binding to its target protein integrin α<sub>V</sub>β<sub>3</sub> by atomistic molecular dynamics and machine learning
Giulia Frigerio, Edoardo Donadoni, Paulo Siani, Jacopo Vertemara, Stefano Motta, Laura Bonati, Luca De Gioia, Cristiana Di Valentin
Abstract
NP, we observed a proportional enhancement of the nanodevice/target binding. All these findings can be exploited to achieve an improved targeting selectivity and cellular uptake, and thus a more successful clinical outcome.
Topics & Concepts
NanodeviceMolecular dynamicsIntegrinConjugated systemBiophysicsLigand (biochemistry)ChemistryMaterials scienceNanotechnologyBiochemistryComputational chemistryBiologyReceptorPolymerOrganic chemistryNanoparticle-Based Drug DeliveryRNA Interference and Gene DeliveryAdvanced biosensing and bioanalysis techniques