Molecular interpretation of the carbon nitride performance as a template for the transport of anti-cancer drug into the biological membrane

Abstract

Evaluation of interaction mechanism between 2-dimensional (2D) nanomaterials and cell membranes is a critical issue in providing guidelines for biomedical applications. Recent progress in computer-aided molecular design tools, especially molecular dynamics (MD) simulation, afford a cost-effective approach to achieving this goal. In this work, based on this hypothesis, by utilizing theoretical methods including MD simulation and free energy calculations, a process is evaluated in which the Doxorubicin (DOX)-loaded onto carbon nitride (CN) nanosheet faced with bilayer membrane. It should be mentioned that to achieve an efficient CN-based drug delivery system (DDS), in the first place, the intermolecular interaction between the carrier and DOX is investigated. The obtained results show that the DOX prefers a parallel orientation with respect to the CN surface via the formation of π–π stacking and H-bond interactions. Furthermore, the adsorption energy value between the drug and the carrier is evaluated at about − 312 kJ/mol. Moreover, the investigation of the interaction between the CN-DOX complex and the membrane reveals that due to the presence of polar heads in the lipid bilayer, the contribution of electrostatic energy is higher than the van der Waals energy. The global minimum in free energy surface of the DDS is located between the head groups of the cell membrane. Overall, it can be concluded that the CN nanosheet is a suitable candidate for transfer and stabilize DOX on the membrane.

Adsorption Efficiency of Carbon Materials for the Removal of Organic Pollutants: DDT from Aqueous Solution

“…While snapshots can provide a qualitative understanding of the interaction between DDT molecules and adsorbent, various analytical techniques are utilized to quantify the adsorption process . The vdW interactions of the DDT-adsorbent pair as a function of simulation time graphically are represented in Figure .…”

Graphene Oxide Hosting a pH-Sensitive Prodrug: An In Silico Investigation of Graphene Oxide-Based Nanovehicle toward Cancer Therapy

“…Estimating the radial distribution function (RDF, g(r)) can be helpful to evaluate the adsorption geometry of the PD molecule on the BPH−PEI surface. The RDF plot during the MD simulation is calculated using the following formula: (1) where ρ j is the bulk density of particles j and N i is the number of particles i. The RDF plot for PD, DOX, and PEI molecules around the GO surface is calculated and given in Figure 6A.…”

“…Medical nanotechnology utilizes materials in the range of nano size, which is generally 1–100 nm. Nanomaterials are widely used in drug delivery and device design. − Due to their small size, these materials have many unique optical, magnetic, and electrical properties, making them differ from classical macromolecules. − …”

“…Many studies investigated the insertion mechanism of different nanomaterials into the cell membrane using computational tools, mostly molecular dynamics (MD) simulations. 1,6,35 However, the detailed dynamic process and molecular mechanism of the GO/DOX−PEI complex as DDS have not been investigated. Therefore, it is necessary to understand how the GO loaded with PEI−DOX behaves near the membrane cell.…”

“…With the development of supercomputers, theoretical calculations play an important role in providing atomic images of various molecular systems, which are difficult to obtain using experimental methods. Many studies investigated the insertion mechanism of different nanomaterials into the cell membrane using computational tools, mostly molecular dynamics (MD) simulations. ,, However, the detailed dynamic process and molecular mechanism of the GO/DOX–PEI complex as DDS have not been investigated. Therefore, it is necessary to understand how the GO loaded with PEI–DOX behaves near the membrane cell.…”