ArticleJournal of molecular modeling2017
The functionalization of carbon nanotubes to enhance the efficacy of the anticancer drug paclitaxel: a molecular dynamics simulation study.
Article in Journal of molecular modeling, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed, 66 citations in OpenAlex.
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- Effects of doping and functionalization on black phosphorus nanosheets for enhanced quercetin delivery.RSC advances · 2025Article
- Interpreting the function of cell penetrating peptide (RGD) in drug transport to the cell membrane: a computational approach.Scientific reports · 2024Article
- Assessing the impact of ultra-thin diamond nanothreads on the glass transition temperature of a bituminous binder.Nanoscale advances · 2023Article
- Adsorption of Peptides onto Carbon Nanotubes Grafted with Poly(ethylene Oxide) Chains: A Molecular Dynamics Simulation Study.Nanomaterials (Basel, Switzerland) · 2022Article
- Dynamics of Antimicrobial Peptide Encapsulation in Carbon Nanotubes: The Role of Hydroxylation.International journal of nanomedicine · 2022Article
- Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation.Scientific reports · 2021Article
- Carbon Based Nanodots in Early Diagnosis of Cancer.Frontiers in chemistry · 2021Review
- Microtubule cytoskeleton-disrupting activity of MWCNTs: applications in cancer treatment.Journal of nanobiotechnology · 2020Review
- Molecular Simulations of PEGylated Biomolecules, Liposomes, and Nanoparticles for Drug Delivery Applications.Pharmaceutics · 2020Review
- Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery.Frontiers in molecular biosciences · 2020Review
- Tracing chirality, diameter dependence, and temperature-controlling of single-walled carbon nanotube non-covalent functionalization by biologically compatible peptide: insights from molecular dynamics simulations.Journal of molecular modeling · 2019Article
- Using molecular dynamics simulation to explore the binding of the three potent anticancer drugs sorafenib, streptozotocin, and sunitinib to functionalized carbon nanotubes.Journal of molecular modeling · 2019Article
- Design And Characterisation Of Novel Sorafenib-Loaded Carbon Nanotubes With Distinct Tumour-Suppressive Activity In Hepatocellular Carcinoma.International journal of nanomedicine · 2019Article
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Carbon nanotubes (CNTs) are widely used in drug delivery systems (DDSs) due to their unique chemical and physical properties. Investigation of interactions between biomolecules and CNTs is an interesting and important subject in biological applications. In this study, we used molecular dynamics (MD) simulation to investigate the adsorption mechanism of the anticancer drug paclitaxel (PTX) on pristine and functionalized CNTs (f-CNT) in aqueous solutions. Our theoretical results show that PTX can be adsorbed on sidewalls of CNT in different methods. In the case of f-CNTs, PTX can be adsorbed on the functional groups due to the existence of polar interactions. These interactions in the CNT functionalized with polyethylene glycol (PEG), are more than the other investigated systems. Furthermore, it was found that the solubility of CNTs in aqueous solution is increased by functionalization. This is related to the intermolecular hydrogen bonds between functional groups and solvent molecules. The PEG group has the greatest effect on the solubility of the CNT in aqueous solution due to more polar interactions.
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