title: Interaction Mechanism and Clustering among RGD Peptides and Integrins.
abstract: Peptides with an exposed arginine-glycine-aspartate (Arg-Gly-Asp, RGD) sequence targeting the integrin αVβ3play an important role in targeted anticancer drug delivery. The interaction of multiple RGD-containing peptides and two αVβ3molecules was studied via MD simulation. Results revealed that not all six RGD-containing peptides interact with αVβ3and interaction strengths differed among the peptides. The specific identification sites included the guanidine group of the ARG residue in the RGD peptide and the carboxyl group of the ASP residue in integrin αVβ3. Therefore, formation of a salt bridge between ARGRGDand the ASP residue was the main mechanism of interaction. H-bonds also played an important role in the observed interaction. The interaction between RGD-containing peptides and αVβ3was influenced by two factors: the relative orientation and distance between these groups. The RGD cluster, which could markedly increase the number of absorbed RGD monomers and enhance the cellular uptake of nano-medicines, was observed in this system.
authors.affiliation: Soft Matter Research Center, Department of Chemistry, Zhejiang University, Hangzhou, 310027, PR China.|College of Pharmacy, Binzhou Medical University, Yantai, 264003, PR China.
authors.forename: Xiuli
authors.initials: X
authors.lastname: Dong
authors.affiliation: Soft Matter Research Center, Department of Chemistry, Zhejiang University, Hangzhou, 310027, PR China.
authors.forename: Yuping
authors.initials: Y
authors.lastname: Yu
authors.affiliation: Soft Matter Research Center, Department of Chemistry, Zhejiang University, Hangzhou, 310027, PR China.
authors.forename: Qi
authors.initials: Q
authors.lastname: Wang
authors.affiliation: Department of Pharmaceutics, Peking University, Beijing, 100191, PR China.
authors.forename: Ying
authors.initials: Y
authors.lastname: Xi
authors.affiliation: Soft Matter Research Center, Department of Chemistry, Zhejiang University, Hangzhou, 310027, PR China.
authors.forename: Yingchun
authors.initials: Y
authors.lastname: Liu
mesh_terms: D001665:Binding Sites; D006801:Humans; D039302:Integrin alphaVbeta3 / Q000737:chemistry / Q000378:metabolism*; D016023:Integrins / Q000737:chemistry / Q000378:metabolism*; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D009842:Oligopeptides / Q000737:chemistry / Q000378:metabolism*; D011485:Protein Binding; D011487:Protein Conformation
chemical_list: D039302:Integrin alphaVbeta3; D016023:Integrins; D009842:Oligopeptides; C047981:arginyl-glycyl-aspartic acid