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A combined computational and experimental approach predicts thrombin adsorption to zeolites

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  • معلومة اضافية
    • Publisher Information:
      KTH, Teoretisk kemi och biologi Zhejiang Univ, Dept Chem, Hangzhou 310027, Peoples R China. Zhejiang Univ, Dept Chem, Hangzhou 310027, Peoples R China. Zhejiang Univ, Dept Chem, Hangzhou 310027, Peoples R China. Zhejiang Univ, Dept Chem, Hangzhou 310027, Peoples R China. Zhejiang Univ, Dept Chem, Hangzhou 310027, Peoples R China. Zhejiang Univ, Dept Chem, Hangzhou 310027, Peoples R China. Elsevier BV 2023
    • نبذة مختصرة :
      Robust protein-nanomaterial surface analysis is important, but also a challenge. Thrombin plays an important role in the coagulant activity of protein corona mediated by Ca2+ ion exchanged zeolites. However, the mech-anism for this modulation remains unresolved. In this study, we proposed a combined computational and experimental approach to determine the adsorbed sites and orientations of thrombin binding to Ca2+-exchanged LTA-type (CaA) zeolite. Specifically, fourteen ensembles of simulated annealing molecular dynamics (SAMD) simulations and experimental surface residues microenvironment analysis were used to reduce the starting orientations needed for further molecular dynamics (MD) simulations. The combined MD simulations and pro -coagulant activity characterization also reveal the consequent corresponding deactivation of thrombin on CaA zeolite. It is mainly caused by two aspects: (1) the secondary structure of thrombin can change after its adsorption on the CaA zeolite. (2) The positively charged area of thrombin mediates the preferential interaction between thrombin and CaA zeolite. Some thrombin substrate sites are thus blocked by zeolite after its adsorption. This study not only provides a promising method for characterizing the protein-nanoparticle interaction, but also gives an insight into the design and application of zeolite with high procoagulant activity.
      QC 20230309
    • الموضوع:
      Thrombin; Zeolite; Molecular dynamics simulation; Protein adsorption; Chemical Sciences; Kemi; Article in journal; info:eu-repo/semantics/article; text
    • الرقم المعرف:
      10.1016.j.colsurfb.2022.113007
    • Availability:
      Open access content. Open access content
      info:eu-repo/semantics/restrictedAccess
    • Note:
      English
    • Other Numbers:
      UPE oai:DiVA.org:kth-324644
      0000-0002-7141-6244
      0000-0001-8198-9284
      doi:10.1016/j.colsurfb.2022.113007
      PMID 36356401
      ISI:000918494100004
      Scopus 2-s2.0-85141267624
      1400068428
    • Contributing Source:
      UPPSALA UNIV LIBR
      From OAIster®, provided by the OCLC Cooperative.
    • الرقم المعرف:
      edsoai.on1400068428
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