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In silico studies of the interaction of the colon cancer receptor and RNA aptamer adsorbed on (1 0 1) facet of TiO2 nanoparticle investigated by molecular dynamics simulation

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Abstract

The epidermal growth factor receptor (EGFR) is a trans-membrane protein which belongs to the ErbB family of receptor tyrosine kinases (RTK). The peptide growth factors of the EGF-family of proteins activated these trans-membrane proteins by binding to them. In order to blocking these receptors and prevent over-expression in human carcinomas, we used a potential anticancer RNA aptamer. The RNA aptamer was delivered to the target receptor with the TiO2 nanosheet using the molecular dynamics simulation. The structural and energetic parameters were measure and analyzed in detail. The root mean square deviation and fluctuation and center of mass of components were calculated. Besides, the hydrogen bonds were considered to investigate the effect of water molecules. The van de Waals and electrostatics contributions depict the attractive force between RNA aptamer and the receptor. Our results suggest that for better interaction of RNA aptamer and receptor, first the RNA aptamer should release from the Nano carrier surface.

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Acknowledgements

The authors thank the Azarbaijan Shahid Madani University (Grant number 214/D/25972) support.

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Authors and Affiliations

  1. Molecular Simulation Laboratory (MSL), Azarbaijan Shahid Madani University, Tabriz, Iran

    Mohaddeseh Habibzadeh Mashatooki, Amirali Abbasi & Jaber Jahanbin Sardroodi

  2. Computational Nanomaterials Research Group (CNRG), Azarbaijan Shahid Madani University, Tabriz, Iran

    Mohaddeseh Habibzadeh Mashatooki, Amirali Abbasi & Jaber Jahanbin Sardroodi

  3. Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran

    Mohaddeseh Habibzadeh Mashatooki, Amirali Abbasi & Jaber Jahanbin Sardroodi

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  1. Mohaddeseh Habibzadeh Mashatooki
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  3. Jaber Jahanbin Sardroodi
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Correspondence to Mohaddeseh Habibzadeh Mashatooki or Jaber Jahanbin Sardroodi.

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Habibzadeh Mashatooki, M., Abbasi, A. & Jahanbin Sardroodi, J. In silico studies of the interaction of the colon cancer receptor and RNA aptamer adsorbed on (1 0 1) facet of TiO2 nanoparticle investigated by molecular dynamics simulation. Adsorption 26, 941–954 (2020). https://doi.org/10.1007/s10450-019-00126-1

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