Modeling interactions of dsDNA inside single-walled nanotubes

Mansoor H Alshehri

doi:10.1063/5.0047697

Abstract

Nanotubes (NTs) have unique physicochemical properties, and therefore, they have found various applications, especially in medicine and electronics. This study models the interaction of a double-stranded deoxyribonucleic acid (dsDNA) molecule inside carbon, boron nitride, silicon, molybdenum disulphide (MoS2), and tungsten disulphide (WS2) single-walled NTs by using the Lennard-Jones potential and a continuum approach. Explicit analytical expressions for the interaction energy are obtained to determine the preferred minimum-energy position of the dsDNA molecule inside the NTs. Furthermore, the encapsulation behavior of the dsDNA molecule inside these five types of NTs is compared. The results indicate that the encapsulation of the dsDNA molecule inside the NTs depends on the NT diameter. The results also indicate that DNA can be encapsulated inside NTs for applications in biosensors, drug and gene delivery systems, and biomaterials as well as for detecting biomolecules for biotechnology and medical science applications.

Highlights

Carbon nanotubes (CNTs) were first characterized in 1991
The strength of the interaction of a double-stranded deoxyribonucleic acid (dsDNA) molecule inside an NT decreases in the order Boron nitride nanotubes (BNNTs) > CNT > SiNT > MoS2 NT > WS2 NT
Our results indicate that the interaction energy between dsDNA and BNNT is stronger than the interaction energies between dsDNA and other nanotubes since the former showed the lowest minimum energy

Summary

INTRODUCTION

Carbon nanotubes (CNTs) were first characterized in 1991. Since studies have extensively investigated NTs and used various materials for fabricating them. NTs fabricated using onedimensional tubular materials such as boron nitride (BN), silicon (Si), molybdenum disulphide (MoS2), and tungsten disulphide (WS2) are analogous to CNTs, and they have attracted much research attention owing to their potential range of applications. some such alternatives to CNTs might show higher biodegradability or biocompatibility, making them more promising for potential nanobiotechnology applications. NTs fabricated using onedimensional tubular materials such as boron nitride (BN), silicon (Si), molybdenum disulphide (MoS2), and tungsten disulphide (WS2) are analogous to CNTs, and they have attracted much research attention owing to their potential range of applications.. NTs fabricated using onedimensional tubular materials such as boron nitride (BN), silicon (Si), molybdenum disulphide (MoS2), and tungsten disulphide (WS2) are analogous to CNTs, and they have attracted much research attention owing to their potential range of applications.3–8 Some such alternatives to CNTs might show higher biodegradability or biocompatibility, making them more promising for potential nanobiotechnology applications. The present study applies conventional applied mathematical modeling and essential mechanical principles to determine the interaction energy for a double-stranded DNA (dsDNA) molecule inside single-walled BNNTs, SiNTs, MoS2 NTs, and WS2 NTs. the encapsulation behavior of a dsDNA molecule inside such NTs is investigated to determine the optimal NT radius to encapsulate the dsDNA molecule compared with the CNT radius. The analytical expressions are evaluated using the algebraic software package MAPLE to obtain numerical results

MODELING APPROACH

INTERACTION OF dsDNA MOLECULE INSIDE NTs

NUMERICAL RESULTS AND DISCUSSION

SUMMARY