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.
Highlights
Mechanism is not clearly elucidated and there are few reports in which the interaction between the biological membrane and the CN was investigated
Two different structures have been reported for the CN nanosheet
Molecular Dynamics (MD) simulations conforming to the Boltzmann distribution sample the phase space, and high-energy sampling may not occur at achievable simulation times
Summary
Mechanism is not clearly elucidated and there are few reports in which the interaction between the biological membrane and the CN was investigated. Two different structures have been reported for the CN nanosheet (i.e., triazine and heptazine). Pumera et al.[22] reported that triazine and heptazine CNs have lower toxicity than graphene oxide nanosheet, which make them good candidates for biomedical applications. Lee and co-workers[18] designed a core–shell nanoparticle based on zeolitic-imidazolate framework-8 and triazine. They found CN nanosheet led to a significant increase in the efficacy of DOX. MD simulations are performed to examine the loading of the doxorubicin (DOX) drug on the CN nanocarrier and explore the interactions of DDS with a lipid membrane. We hope that our study results can be useful for future studies in this field
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