Analysis of Dynamics Targeting CNT-Based Drug Delivery through Lung Cancer Cells: Design, Simulation, and Computational Approach

Abstract

Nowadays, carbon nano (CN) structures and specifically carbon nanotubes (CNTs), because of the nanotube’s nanoscale shape, are widely used in carrier and separation applications. The conjugation of CNTs with polysaccharide, proteins, drugs, and magnetic nanoparticles provides a chance for smart targeting and trajectory manipulation, which are used in the crucial field of life science applications, including for cancer disease diagnostics and treatments. Providing an optimal procedure for delivering a drug to a specific area based on mathematical criteria is key in systemic delivery design. Trajectory guidance and applied force control are the main parameters affected by systemic delivery. Moreover, a better understanding of the tissue parameters and cell membrane molecular behaviour are other factors that can be indirectly affected by the targeted delivery. Both sides are an essential part of successful targeting. The lung is one of the challenging organs for drug delivery inside the human body. It has a large surface area with a thin epithelium layer. A few severe diseases directly involve human lung cells, and optimal and successful drug delivery to the lung for the treatment procedure is vital. In this paper, we studied functionalized CNTs’ targeted delivery via crossing through the lung cell membrane. Molecular dynamics (MD) software simulated all the interaction forces. Mathematical modelling of the cell membrane and proposed delivery system based on the relation of velocity and force has been considered. Dynamics equations for CNTs were defined in the time and frequency domain using control theory methods. The proposed delivery system consists of two main parts: crossing through the cell membrane and targeting inside the cell. For both steps, a mathematical model and a proper magnetic field profile have been proposed. The designed system provides criteria for crossing through the cell membrane within 30 s to 5 min and a translocation profile of 1 to 100 Å.

Boron Nitride Nanotubes for Curcumin Delivery as an Anticancer Drug: A DFT Investigation

“…As CNTs are used as drug carriers, many biochemical problems arise concerning the interactions between drug molecules and carbon nanotubes. Experimentally and theoretically [15], there are many studies on this subject. One of the key challenges of nanocarriers is to encapsulate and release the drug in a nanoparticular form without any chemical modifications at the proper site [16].…”

Formulation and characterization of cisplatin-loaded hydroxyl functionalized single-walled carbon nanotubes for targeting gastric cancer stem cells

“…Among them, OH-SWCNT is a rolled-up single layer of graphite with long, tubular fullerene structures having a tube diameter of 0.4–2 nm with hexagonal carbon walls and pentagonal rings at its endpoints [ 20 ]. Hydroxyl functionalized single-walled carbon nanotubes can cross cell membranes which seems to be one of its special characteristic features suitable for targeted drug delivery [ 21 , 22 ]. The OH-SWCNT could finely hold drugs or other compounds which can be delivered to tumor sites via enhanced permeation and retention in a regulated manner, making them an ideal drug-loaded nanocarrier [ 23 , 24 ].…”

The transport of a charged peptide through carbon nanotubes under an external electric field: a molecular dynamics simulation

“…In the previous works, MD simulations were considered as one of the powerful approaches in exploring biomolecule-CNTs interactions. 28,29 The dynamic mechanism of CNTs with other molecules can be systematically studied and further investigated at the molecular level by using MD simulations. Hence the AAMD simulations were employed in this work to provide an in-depth understanding of the interactions and the dynamic mechanisms of the R8-CNTs systems.…”