The Boron Nitride Nanotube, an Ideal Host Structure for Efficient Immobilization and Delivery of RNA Aptamer: Classical Molecular Dynamics Simulation
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Boron nitride nanotubes (BNNTs) are nontoxic to health and environment due to their chemical inertness and structural stability. The BNNTs are more suitable for medical applications such as drug delivery. The adsorption and immobilization of RNA aptamer was studied using the molecular dynamics simulation at the temperature of 310 K. We have selected free (mobile) and fixed (12,12) and (40,40) bio-compatible BNNTs for this propose. After minimization, heating, equilibration and 60 ns production molecular dynamics simulation, it was found that the considered RNA aptamer was adsorbed and immobilized onto and inside of the BNNT surfaces. The structural parameters, including root-mean-square deviation and fluctuation, and the normalized number of hydrogen bonds between adsorbed aptamer and surrounded water molecules before and after adsorption, were measured and discussed. Besides, the ability of BNNT to carry the aptamer inside it was investigated. It was observed that the mobile BNNT can deliver RNA aptamer with no structural deformation. All the collected data are very promising, suggesting the enabling of BNNT exploitation in nano-medicine as nano-transducers and nano-carriers.
KeywordsMolecular dynamics Biocompatible nanotube Drug delivery Immobilization RNA aptamer
This work has been supported by Azarbaijan Shahid Madani University.
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