Novel Aptamer Immobilization on Boron-Nitride Nanotube: Molecular Dynamics Study of Novel Drug Delivery System

New class of materials such as nanoparticles, nanotubes and nanowires have been widelyused for biosensing and medical diagnostic applications in recent years. Boron-nitride nanotubes(BNNT) observed to be candidates for biomedical applications due to their uniformity andstability in dispersion in solution. BNNTs with distinct properties of their own like to benontoxic to health and environment due to their chemical inertness and structural stability aremore suitable for medical applications such as drug delivery [1,2]. In this study in order to designa novel drug delivery system, we used known non-coding RNA aptamer that has beenexperimentally prepared by Na Li et all [3] in complex with (12,12) BNNT to avoid tumor cellgrowth. RNA aptamer have the ability to eliminate cancer stem cells, according to their highaffinity and specificity and also they made a fascinating tool in detecting diseased cells inhistological sections [4]. Molecular dynamic simulation allows us to study the movements ofbiomolecular systems. We performed 60 simulation time with 1 fs time steps, by using NAMDpackage with CHARMM-36 force field, on the considered aptamer and (12,12) BNNT complex.At the end of simulation, we analyses structural parameters such as the root mean squaredeviation (RMSD), difference of center of mass of aptamer and nanotube (COM), the number ofhydrogen bonds of RNA aptamer solely and in complex and so on. Also the energetics analysisincluding the non-boning and van der Waals interaction energies between aptamer and BNNThad been done. The result of difference of COM indicates that aptamer had been properlyimmobilized on the nanotube s surface. The RMSD shows that the immobilization process ofaptamer on BNNT made no significant deformation on the RNA structure. Finally at the studiedqualification and for this special aptamer, the results prove the high ability of BNNT as a noveldelivery agent.

کلیدواژه ها:

Drug Delivery ، RNA Aptamer ، BNNT ، Biocompatible ، Molecular Dynamic Simulation