ArticleScientific reports2022
Surface functionalization of graphene nanosheet with poly (L-histidine) and its application in drug delivery: covalent vs non-covalent approaches.
Article in Scientific reports, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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5 citing papers in PubMed, 27 citations in OpenAlex.
- A study on drug delivery and release kinetics of polyethylene glycol-functionalized few-layer graphene (FLG) incorporated into a gelatin-chitosan bio-composite film.RSC advances · 2025Article
- One-Pot Single-Step Approach for the Controlled Synthesis of Multifunctional Microparticles.Advanced materials (Deerfield Beach, Fla.) · 2025Article
- The role of microplastics as vectors of antibiotic contaminants via a molecular simulation approach.Scientific reports · 2025Article
- Exploring 2D Graphene-Based Nanomaterials for Biomedical Applications: A Theoretical Modeling Perspective.Small science · 2025Article
- Assessment of electrical conductivity of polymer nanocomposites containing a deficient interphase around graphene nanosheet.Scientific reports · 2024Article
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Authors and funding
3 authors at 1 institution in 1 country.
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Abstract
Nowadays, nanomaterials are increasingly being used as drug carriers in the treatment of different types of cancers. As a result, these applications make them attractive to researchers dealing with diagnosis and biomarkers discovery of the disease. In this study, the adsorption behavior of gemcitabine (GMC) on graphene nanosheet (GNS), in the presence and absence of Poly (L-histidine) (PLH) polymer is discussed using molecular dynamics (MD) simulation. The MD results revealed an increase in the efficiency and targeting of the drug when the polymer is covalently attached to the graphene substrate. In addition, the metadynamics simulation to investigate the effects of PLH on the adsorption capacity of the GNS, and explore the adsorption/desorption process of GMC on pristine and PLH- grafted GNS is performed. The metadynamics calculations showed that the amount of free energy of the drug in acidic conditions is higher (- 281.26 kJ/mol) than the free energy in neutral conditions (- 346.24 kJ/mol). Consequently, the PLH polymer may not only help drug adsorption but can also help in drug desorption in lower pH environments. Based on these findings, it can be said that covalent polymer bonding not only can help in the formation of a targeted drug delivery system but also can increase the adsorption capacity of the substrate.
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