ArticleScientific reports2021
Molecular dynamics simulation study of doxorubicin adsorption on functionalized carbon nanotubes with folic acid and tryptophan.
Article in Scientific reports, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Bridging solubility, stability, and translation: advances in carbon nanotube-based drug delivery systems.Daru : journal of Faculty of Pharmacy, Tehran University of Medical Sciences · 2026Review
- Chemically tuned radiolabeling and membrane affinity in Drug-Functionalized carbon nanotube nanocarriers.Scientific reports · 2025Article
- Molecular dynamics insights into non-covalent functionalization of boron nitride nanotubes for doxorubicin delivery.Scientific reports · 2025Article
- Advancements in nanoscale delivery systems: optimizing intermolecular interactions for superior drug encapsulation and precision release.Drug delivery and translational research · 2025Review
- Molecular nano-I-beam class of materials: options based on configuration, first principles-based optimization and properties.Scientific reports · 2024Article
- Carbon nanomaterials as carriers for the anti-cancer drug doxorubicin: a review on theoretical and experimental studies.Nanoscale advances · 2024Review
- Molecular dynamics investigation on synthesis of a pH- and temperature-sensitive carbon nanotube loaded with doxorubicin.iScience · 2024Article
- Magnetic Microrobots with Folate Targeting for Drug Delivery.Cyborg and bionic systems (Washington, D.C.) · 2023Article
- Magnetic TiACS omega · 2022Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In this work, molecular dynamics (MD) simulation is used to study the adsorption of the anticancer drug, doxorubicin (DOX), on the wall or surface of pristine and functionalized carbon nanotubes (FCNTs) in an aqueous solution. Initially, the CNTs were functionalized by tryptophan (Trp) and folic acid (FA), and then the DOX molecules were added to the system. The simulation results showed that the drug molecules can intensely interact with the FCNTs at physiological pH. Furthermore, it was found that as a result of functionalization, the solubility of FCNTs in an aqueous solution increases significantly. The effect of pH variation on drug release from both pristine and FCNTs was also investigated. The obtained results indicated that in acidic environments due to protonation of functional groups (Trp) and as a result of repulsive interaction between the DOX molecule and functional groups, the release of DOX molecules from FCNT's surface is facilitated. The drug release is also strongly dependent on the pH and protonated state of DOX and FCNT.
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