Continuum Modelling for Encapsulation of Anticancer Drugs inside Nanotubes

Abstract

Nanotubes, such as those made of carbon, silicon, and boron nitride, have attracted tremendous interest in the research community and represent the starting point for the development of nanotechnology. In the current study, the use of nanotubes as a means of drug delivery and, more specifically, for cancer therapy, is investigated. Using traditional applied mathematical modelling, I derive explicit analytical expressions to understand the encapsulation behaviour of drug molecules into different types of single-walled nanotubes. The interaction energies between three anticancer drugs, namely, cisplatin, carboplatin, and doxorubicin, and the nanotubes are observed by adopting the Lennard–Jones potential function together with the continuum approach. This study is focused on determining a favourable size and an appropriate type of nanotube to encapsulate anticancer drugs. The results indicate that the drug molecules with a large size tend to be located inside a large nanotube and that encapsulation depends on the radius and type of the tube. For the three nanotubes used to encapsulate drugs, the results show that the nanotube radius must be at least 5.493 Å for cisplatin, 6.452 Å for carboplatin, and 10.208 Å for doxorubicin, and the appropriate type to encapsulate drugs is the boron nitride nanotube. There are some advantages to using different types of nanotubes as a means of drug delivery, such as improved chemical stability, reduced synthesis costs, and improved biocompatibility.

Uniqueness of Nanoscale Confinement for Fast Water Transport: Effect of Nanotube Diameter and Hydrophobicity

“…15 Nanoscale drug delivery systems are typically designed to target particular cancer cells in chemotherapy process. 16,17 Having biological channel like similarities, CNTs have attracted wide attention as carriers of drug molecules. 10,11 Vectorization of CNTs has furthermore enhanced the apoptotic effect, illustrating the effectiveness of CNTs in nanoscale drug delivery system.…”

“…Nanotube-anchored membranes have shown much promise due to ultrafast water transport and very high salt rejection efficiency. − Since their discovery, many studies − have been centered on the utilization of carbon nanotubes (CNTs) for water filtration, , energy storage, drug delivery, , semiconductors, nanosensors, , and aerospace applications . Nanoscale drug delivery systems are typically designed to target particular cancer cells in chemotherapy process. , Having biological channel like similarities, CNTs have attracted wide attention as carriers of drug molecules. , Vectorization of CNTs has furthermore enhanced the apoptotic effect, illustrating the effectiveness of CNTs in nanoscale drug delivery system . However, the cytotoxicity of CNTs has put hold on its implementation in real life.…”

van der Waals interaction energies for ferric ion sensors using prismatic and cylindrical pore approximations for a MOF pore

“…There are two basic approaches to calculate the interaction forces between two atoms or between two molecules [ 1 , 2 ]. We may adopt either a discrete method where forces are calculated for every non-bonded atom pair (commonly adopted by molecular dynamics), or use a continuum method to approximate the non-bonded atoms (or molecules) as geometric shapes, and then calculate the interaction energy between each interacting body [ 3 , 4 ]. In this paper, we use the second approach and the Lennard–Jones potential to calculate the van der Waals energies and forces between interacting molecules.…”