Abstract:The ability of carbon-based nanomaterials (CNM) to interact with a variety of pharmaceutical drugs can be exploited in many applications. In particular, they have been studied both as carriers for in vivo drug delivery and as sorbents for the treatment of water polluted by pharmaceuticals. In recent years, the large number of experimental studies was also assisted by computational work as a tool to provide understanding at molecular level of structural and thermodynamic aspects of adsorption processes. Quantum… Show more
“…The best system for DOX encapsulation in Hk2 chiral nanotubes is therefore Ch(13,08)0N-HK2-DoxDIn.v1 (run 1, Table 2 ) with the DOX in the defect region and v1 orientation (with the nitrogen pointing towards the center of the nanotube). In this conformation, the formation of the non-covalent DOX-CNT interactions is facilitated, which are mainly constituted by π–π stacking interactions complemented by NH-π, CH-π, C=O-π and van der Waals interactions [ 20 , 31 , 46 ]. Figure 6 shows the non-covalent interactions for the most favorable case with the DOX in the area of the nanotube defect (a large green surface is observed) and as a comparison, the same nanotube with the DOX encapsulated in the regular area (less green regions and more red regions are observed), with PB DOX-CNT binding energy values of −109 and −80 kcal/mol, respectively (runs 1 and 3, Table 2 ).…”
Doxorubicin (DOX), a recognized anticancer drug, forms stable associations with carbon nanotubes (CNTs). CNTs when properly functionalized have the ability to anchor directly in cancerous tumors where the release of the drug occurs thanks to the tumor slightly acidic pH. Herein, we study the armchair and zigzag CNTs with Stone–Wales (SW) defects to rank their ability to encapsulate DOX by determining the DOX-CNT binding free energies using the MM/PBSA and MM/GBSA methods implemented in AMBER16. We investigate also the chiral CNTs with haeckelite defects. Each haeckelite defect consists of a pair of square and octagonal rings. The armchair and zigzag CNT with SW defects and chiral nanotubes with haeckelite defects predict DOX-CNT interactions that depend on the length of the nanotube, the number of present defects and nitrogen doping. Chiral nanotubes having two haeckelite defects reveal a clear dependence on the nitrogen content with DOX-CNT interaction forces decreasing in the order 0N > 4N > 8N. These results contribute to a further understanding of drug-nanotube interactions and to the design of new drug delivery systems based on CNTs.
“…The best system for DOX encapsulation in Hk2 chiral nanotubes is therefore Ch(13,08)0N-HK2-DoxDIn.v1 (run 1, Table 2 ) with the DOX in the defect region and v1 orientation (with the nitrogen pointing towards the center of the nanotube). In this conformation, the formation of the non-covalent DOX-CNT interactions is facilitated, which are mainly constituted by π–π stacking interactions complemented by NH-π, CH-π, C=O-π and van der Waals interactions [ 20 , 31 , 46 ]. Figure 6 shows the non-covalent interactions for the most favorable case with the DOX in the area of the nanotube defect (a large green surface is observed) and as a comparison, the same nanotube with the DOX encapsulated in the regular area (less green regions and more red regions are observed), with PB DOX-CNT binding energy values of −109 and −80 kcal/mol, respectively (runs 1 and 3, Table 2 ).…”
Doxorubicin (DOX), a recognized anticancer drug, forms stable associations with carbon nanotubes (CNTs). CNTs when properly functionalized have the ability to anchor directly in cancerous tumors where the release of the drug occurs thanks to the tumor slightly acidic pH. Herein, we study the armchair and zigzag CNTs with Stone–Wales (SW) defects to rank their ability to encapsulate DOX by determining the DOX-CNT binding free energies using the MM/PBSA and MM/GBSA methods implemented in AMBER16. We investigate also the chiral CNTs with haeckelite defects. Each haeckelite defect consists of a pair of square and octagonal rings. The armchair and zigzag CNT with SW defects and chiral nanotubes with haeckelite defects predict DOX-CNT interactions that depend on the length of the nanotube, the number of present defects and nitrogen doping. Chiral nanotubes having two haeckelite defects reveal a clear dependence on the nitrogen content with DOX-CNT interaction forces decreasing in the order 0N > 4N > 8N. These results contribute to a further understanding of drug-nanotube interactions and to the design of new drug delivery systems based on CNTs.
“…For example, EPO is usually taken intravenously, but due to its sensitivity to intestinal enzymes, its activity will drop rapidly. When EPO is adsorbed by carbon nanomaterials, pharmacokinetic studies have shown that the biological activity of EPO is increased by 4 times [17,18]. Generally speaking, a nonlinear inhibition model is used to analyze the relationship between drug concentration and the effect of the target site in the body:…”
Section: Medical Application Research Of Fullerene Nanomaterialsmentioning
With the continuous development of cell dynamics, Raman scattering has become more and more common in the application of cell imaging and dynamic changes in chemical substances. This research mainly discusses the plane animation simulation process of the interaction between carbon nanomaterials and cell lysosomes. Twenty parallel HeLa cells were seeded on 40 mm imaging scaffolds. The 15% bovine placental serum cell culture cells are placed in a thermostat for 12 hours at a CO2 concentration of 6%. After washing 4 times, 20 μL of the dual control system is added to the confocal dish, and cycle optimization culture is performed at 2, 4, 6, and 8 hours. It is incubated for 10 hours, 20 hours, and 30 hours (35°C, 6% CO2). Next, the HeLa cells were taken out and seeded on three 30 mm confocal cell culture dishes. CCl4 is added to the initial confocal Petri dish. After heating for 30 minutes, the nanoparticle system is added to the two confocal Petri dishes and circulated within an appropriate time. After washing with PBS, the SERS signal in the cells was imaged with a laser confocal Raman microscope, and the excitation channels were GFP 475 and Cy3 channels. LysoTrackerRed (2p μM) was used for local experiments of cell isotope. Deoxygen (2p μM) was used to induce cell death, and the pH changes in lysosomes in cells were imaged in real time with a confocal microscope. Two distinct peaks in the Raman spectrum were observed at 1246 cm−1 and 1543 cm−1. The research results show that the carbon nanomaterial synthesized by a simple method at room temperature has high stability and is suitable for analysis and detection of imaging with cells as the target.
“…Recently, Serrano-Aroca et al [ 10 ] have proposed to use carbon-based nanomaterial against COVID-19. Regarding the chemistry of graphene and its derivative, the existence of functional groups, such as carboxylic acid (COOH), hydroxyls (OH), and epoxides (COC), on its surface, especially in graphene oxide (GO) and reduced graphene oxide (rGO), allows graphene to be coupled to different biomolecules, expanding the diversity of its biomedical applications [ 11 – 14 ]. Fig.…”
Graphic abstract
Over the past few years, there has been a growing potential use of graphene and its derivatives in several biomedical areas, such as drug delivery systems, biosensors, and imaging systems, especially for having excellent optical, electronic, thermal, and mechanical properties. Therefore, nanomaterials in the graphene family have shown promising results in several areas of science. The different physicochemical properties of graphene and its derivatives guide its biocompatibility and toxicity. Hence, further studies to explain the interactions of these nanomaterials with biological systems are fundamental. This review has shown the applicability of the graphene family in several biomedical modalities, with particular attention for cancer therapy and diagnosis, as a potent theranostic. This ability is derivative from the considerable number of forms that the graphene family can assume. The graphene-based materials biodistribution profile, clearance, toxicity, and cytotoxicity, interacting with biological systems, are discussed here, focusing on its synthesis methodology, physicochemical properties, and production quality. Despite the growing increase in the bioavailability and toxicity studies of graphene and its derivatives, there is still much to be unveiled to develop safe and effective formulations.
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