Biopolym. Cell. 2023; 39(1):24-32.
http://dx.doi.org/10.7124/bc.000A87
Bioinformatics
Computational Modeling of the Nanocomposite Complex of EMAP II Cytokine and TiO2 Nanoparticles
1Futornyi D. D., 1Lozhko D. M., 1Kornelyuk O. I.
  1. Institute of Molecular Biology and Genetics, NAS of Ukraine
    150, Akademika Zabolotnoho Str., Kyiv, Ukraine, 03143

Abstract

Aim. Computational modeling of the complex of endothelial monocyte activating polypeptide II (EMAP II) with TiO2 nanoparticle. Since the environment of malignant cells may be characterized by a low pH, TiO2 nanoparticles will be able to release the bound compound under the pH changes. This allows considering the TiO2 nanoparticles as means for the targeted EMAP II delivery. Methods. Computational modeling of the complexes of EMAP II with TiO2 using molecular docking approach, characterization of complexes. Results. Spatial structures of the complexes of EMAP II protein with TiO2 nanoparticles have been modeled and analyzed. The results obtained by EMAP II cytokine docking against a 5 nm TiO2 nanoparticle indicated that TiO2 nanoparticles are likely to prevent the formation of aggregates by blocking the unstructured 34DVGEIAPR41 loop and the hydrophobic tryptophan "pocket" in EMAP II structure. Also, TiO2 nanoparticles are likely to reduce the conformational flexibility of EMAP II molecule by involving a significant part of amino acid residues in the formation of the nanocomposite complex. Conclusion. In the complex of EMAP II cytokine with 5 nm TiO2 nanoparticles, the binding of TiO2 to areas on the protein surface responsible for the formation of protein aggregates can prevent the aggregation and stabilize the structure of EMAP II in solution.
Keywords: cytokine, EMAP II, nanoparticle, titanium dioxide, TiO2, computational modeling, molecular docking
Full text: (PDF, in English)

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