MD Simulation of Vector–Receptor Pharmacologic Pairs for Tumor-Specific Drug Delivery: Transfer of Boron Atoms by RGD Peptide to αvβ3 Integrin Receptor

We utilized molecular dynamics (MD) simulations to explore the interaction of the RGD peptide with the αvβ3 integrin receptor, a key process for targeted drug delivery to tumors. The goal of these simulations was to model the transport of boron atoms by the RGD peptide and to characterize the binding event between this vector and its receptor. The study focused on the interaction processes and spatial arrangements of the solvated RGD–integrin system. Simulations were run for 100 ns to achieve relaxed-state configurations. Our model featured two RGD peptides: one pre-localized within the integrin’s binding site and another initially positioned externally. The external peptide was observed to diffuse freely and subsequently bind to the αvβ3 integrin. This spontaneous binding event provides valuable insights into the pharmacological specificity and mechanisms of the RGD–integrin interaction, informing the design of effective drug delivery systems.