A Molecular Study on Drug Delivery System Based on Carbon Nanotube Compared to Silicon Carbide Nanotube for Encapsulation of Platinum-Based Anticancer Drug.

Zahra Khatti,Seyed Majid Hashemianzadeh,Seyed Ali Shafiei

doi:10.15171/apb.2018.020

Abstract

Purpose: Drug delivery has a critical role in the treatment of cancer, in particular, carbon nanotubes for their potential use in various biomedical devices and therapies. From many other materials which could be more biocompatible and biodegradable and which could form single-walled nanotubes, silicon carbide was selected.Methods: To compare two drug delivery systems based on single-walled nanotubes, molecular dynamic simulations were applied and encapsulation behavior of the drug carboplatin was investigated inside the silicon carbide nanotube and the carbon nanotube.Results: Localization of the carboplatin inside the nanotubes indicated that the carboplatin moves throughout the tubes and possesses a greater probability of finding the drug molecule along the nanotubes in the first quarter of the tubes. The energy analysis exhibited the lowest free energy of binding belongs to the encapsulation of the drug carboplatin in the silicon carbide nanotube, about -145 Kcal/mol.Conclusion: The results confirmed that the silicon carbide nanotube is a more suitable model than the carbon nanotube for drug delivery system based on nanotubes as a carrier of platinum-based anticancer drugs.

Highlights

IntroductionCarbon nanotubes (CNTs), due to their unique atomic configuration, mechanical, optical and electronic properties, have been envisioned in designing biomedical devices and therapies on novel delivery platforms.[1,2,3,4,5] The physicochemical versatility of carbon nanotubes is related to their high surface-area-to-volume ratios and facile functionalization along the nanotube axis and a great inner content that can be filled with the desired drug molecules.[6,7,8] the ability of singlewalled carbon nanotubes (SWCNT) to incorporate inside cells has been proven, independent of cell type and functional groups linked to the nanotubes.[9,10] In vivo assays have demonstrated that SWCNTs as carriers have no obvious toxicity,[11] and in animal models have demonstrated the efficacy of drug-loaded CNTs through targeting tumors.[6,12] Whereas water is the main component in biological systems and CNTs are hydrophobic, heterogeneous CNTs could be considered including silicon carbide nanotube (SiCNT) in aqueous media.[13]
To compare two drug delivery systems based on single-walled nanotubes, molecular dynamic simulations were applied and encapsulation behavior of the drug carboplatin was investigated inside the silicon carbide nanotube and the carbon nanotube
Energy analysis With regard to RMSD plots of drug movement inside the carbon and silicon carbide nanotubes (Figure 2), it is obvious that the two systems have stable equilibration, so it is possible to assess the thermodynamic properties of systems by sampling in simulation time and achieving the localization and the encapsulation behavior of the carboplatin inside the Carbon nanotubes (CNTs) and SiCNT

Summary

Introduction

Carbon nanotubes (CNTs), due to their unique atomic configuration, mechanical, optical and electronic properties, have been envisioned in designing biomedical devices and therapies on novel delivery platforms.[1,2,3,4,5] The physicochemical versatility of carbon nanotubes is related to their high surface-area-to-volume ratios and facile functionalization along the nanotube axis and a great inner content that can be filled with the desired drug molecules.[6,7,8] the ability of singlewalled carbon nanotubes (SWCNT) to incorporate inside cells has been proven, independent of cell type and functional groups linked to the nanotubes.[9,10] In vivo assays have demonstrated that SWCNTs as carriers have no obvious toxicity,[11] and in animal models have demonstrated the efficacy of drug-loaded CNTs through targeting tumors.[6,12] Whereas water is the main component in biological systems and CNTs are hydrophobic, heterogeneous CNTs could be considered including silicon carbide nanotube (SiCNT) in aqueous media.[13]. A fast and reliable tool to evaluate theoretically such systems is molecular modeling, which could interpret the details of the interaction between the drug and both the DNA and the nanostructures.[21] On the other hand, our previous study allowed the assessment of a drug delivery system caused by another nanotube apart from CNTs, as carrier on theoretical level for the first time.[22] in the present study, molecular dynamics (MD) simulation was employed to investigate another so-named nanotube SiCNT as delivery system compared to CNT. Carboplatin (diammineplatinum(II) cyclobutane-1,1dicarboxylate) was selected as a drug model because it

Methods

Results

Discussion

Conclusion