ArticleBMC chemistry2024
Effect of functionalization on the adsorption performance of carbon nanotube as a drug delivery system for imatinib: molecular simulation study.
Article in BMC chemistry, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed, 24 citations in OpenAlex.
- Theoretical investigation of the adsorption and sensing behavior of cephapirin on transition metal doped gallium nitride single-walled nanotubes.Scientific reports · 2026Article
- 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
- Performance evaluation of cellulose triacetate and cellulose diacetate hybrid membranes with carbon nanotube (CNT) for sustainable slaughterhouse wastewater treatment via forward osmosis.Scientific reports · 2026Article
- Stimuli-Responsive Carbon Nanotubes for On-Demand Cancer Therapy: A Review.AAPS PharmSciTech · 2026Review
- Designing drug delivery systems: the impact of structural order and disorder for optimized therapeutic outcomes.Nanomedicine (London, England) · 2026Review
- Dual-targeting phytochemicals Ergosterol and Quercetagetin implicate steroid metabolism-associated pathways in lung and liver cancer models.Frontiers in pharmacology · 2026Article
- Molecular Simulations of Polymer-based Drug Nanocarriers: From Physical and Structural Properties to Controlled Release.Advanced healthcare materials · 2026Review
- A dispersion-corrected DFT calculation on the drug delivery of Bezafibrate using pectin biopolymer.Scientific reports · 2025Article
- Nanotechnology in Imatinib delivery: advancing cancer treatment through innovative nanoparticles.Medical oncology (Northwood, London, England) · 2025Review
- A DFT insight into the potential of cycloparaphenylenes as efficient sensors for detecting Paracetamol.Scientific reports · 2025Article
- The Application of Nano Drug Delivery Systems in Female Upper Genital Tract Disorders.Pharmaceutics · 2024Review
Corrections and comments
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Authors and funding
3 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In this study, efficiency of functionalized carbon nanotube as a potential delivery system for imatinib anti-cancer drug was investigated. Accordingly, carboxyl and hydroxyl functionalized carbon nanotube were inspected as a notable candidate for the carriage of this drug in aqueous media. For this purpose, possible interactions of imatinib with pure and functionalized carbon nanotube were considered in aqueous media. The compounds were optimized in gas phase using density functional calculations. Solvation free energies and association free energies of the optimized structures were then studied by Monte Carlo simulation and perturbation method in water environment. Outcomes of quantum mechanical calculations presented that pure and functionalized carbon nanotubes can act as imatinib drug adsorbents in gas phase. However, results of association free energy calculations in aqueous solution indicated that only carboxyl and hydroxyl functionalized carbon nanotubes could interact with imatinib. Monte Carlo simulation results revealed that electrostatic interactions play a vital role in the intermolecular interaction energies after binding of drug and nanotube in aqueous solution. Computed solvation free energies in water showed that the interactions with functionalized carbon nanotubes significantly enhance the solubility of imatinib, which could improve its in vivo bioavailability.
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