ArticleMolecules (Basel, Switzerland)2021
Doxorubicin Encapsulation in Carbon Nanotubes Having Haeckelite or Stone-Wales Defects as Drug Carriers: A Molecular Dynamics Approach.
Article in Molecules (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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Who cites it
6 citing papers in PubMed, 17 citations in OpenAlex.
- The Nanocarrier Landscape─Evaluating Key Drug Delivery Vehicles and Their Capabilities: A Translational Perspective.ACS applied materials & interfaces · 2025Review
- Functionalized Carbon Nanotubes: Emerging Nanomaterials for Enhanced Cancer Diagnosis and Imaging.Molecules (Basel, Switzerland) · 2025Review
- Advances in nanotechnology for targeting cancer-associated fibroblasts: A review of multi-strategy drug delivery and preclinical insights.APL bioengineering · 2025Review
- Application of molecular dynamics simulation in self-assembled cancer nanomedicine.Biomaterials research · 2023Review
- Albumin Binds Doxorubicin via Self-Assembling Dyes as Specific Polymolecular Ligands.International journal of molecular sciences · 2022Article
- Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics.Molecules (Basel, Switzerland) · 2021Article
Corrections and comments
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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.
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Registered trials
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