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-Reference-Cited by-同舟云学术

Mechanism of RGD-conjugated nanodevice binding to its target protein integrin α_Vβ₃ by atomistic molecular dynamics and machine learning

Published:2024 Issue:8 Volume:16 Page:4063-4081
ISSN:2040-3364
Container-title:Nanoscale
language:en
Short-container-title:Nanoscale

Author:

Frigerio Giulia¹^ORCID,Donadoni Edoardo¹^ORCID,Siani Paulo¹,Vertemara Jacopo²,Motta Stefano³,Bonati Laura³^ORCID,Gioia Luca De²,Valentin Cristiana Di¹⁴^ORCID

Affiliation:

1. Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi 55, 20125 Milano, Italy

2. Dipartimento di Biotecnologie e Bioscienze, Università di Milano-Bicocca, Piazza della Scienza 1, 20126 Milan, Italy

3. Dipartimento di Scienze dell'Ambiente e del Territorio, Università di Milano-Bicocca, Piazza della Scienza 1, 20126 Milan, Italy

4. BioNanoMedicine Center NANOMIB, Università di Milano-Bicocca, Italy

Abstract

Based on atomistic molecular dynamics simulations and machine learning approaches we unveil the binding mechanism of a cyclic-RGD-ligand activated NP (PEGylated-TiO2) to its receptor protein (integrin-αVβ3) overexpressed in many tumor cells.

Funder

European Union NextGenerationEU

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/NR/D3NR05123D

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