Interactions of Bevacizumab with chitosan biopolymer nanoparticles: Molecular modeling and spectroscopic study

•Investigation of interaction between chitosan polymer and bevacizumab Fab.•Application of two independent approaches including molecular dynamics (MD) simulations and spectroscopic techniques.•Application of chitosan in delivery of bevacizumab without damaging the drug structure. Corneal neovascula...

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Bibliographic Details
Published in:Journal of molecular liquids 2021-10, Vol.339, p.116655, Article 116655
Main Authors: Abdi, Fereshteh, Arkan, Elham, Mansouri, Kamran, Shekarbeygi, Zahra, Barzegari, Ebrahim
Format: Article
Language:English
Subjects:
Bevacizumab
Chitosan nanoparticle
Corneal neovascularization
Drug delivery
Molecular dynamic stimulation
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Summary:•Investigation of interaction between chitosan polymer and bevacizumab Fab.•Application of two independent approaches including molecular dynamics (MD) simulations and spectroscopic techniques.•Application of chitosan in delivery of bevacizumab without damaging the drug structure. Corneal neovascularization and other angiogenic disorders are characterized by dysregulation of vascular endothelial growth factor (VEGF). Anti-VEGF therapy, particularly by applying the specific monoclonal antibody Bevacizumab is a widely-used treatment. Chitosan polymer nanoparticles are typically used for Bevacizumab delivery to the corneal tissue. This study aimed to investigate the interaction of chitosan polymer with Bevacizumab from structural, thermodynamic and pharmaceutical viewpoints. Synthesized and characterized chitosan nanoparticles were loaded with Bevacizumab and studied by spectroscopic techniques. 3D structural model of Bevacizumab and chitosan polymer were built and studied through computational modeling by docking and molecular dynamics simulations. Our results demonstrated a spontaneous enthalpy-driven interaction between Bevacizumab and chitosan, mainly involving electrostatic and hydrogen bonds. Docking and simulations confirmed that the ternary structure, secondary structures, and the complementarity-determining regions (CDRs) of Bevacizumab remained stable in the presence of chitosan. In conclusion, the relatively weak interaction between Bevacizumab and chitosan nanoparticles provides the basis for efficient capture and appropriate release of the drug by chitosan as the essential part of the Bevacizumab delivery system.
ISSN:0167-7322
1873-3166
DOI:10.1016/j.molliq.2021.116655