ArticleJournal of molecular modeling2021
A computational study on the interactions between a layered imine-based COF structure and selected anticancer drugs.
Article in Journal of molecular modeling, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
3 citing papers in PubMed, 14 citations in OpenAlex.
- Exploring the Integration of Anthocyanins with Functional Materials in Smart Food Packaging: From Stabilization to Application.Foods (Basel, Switzerland) · 2025Review
- Covalent organic framework nanomedicines: Biocompatibility for advanced nanocarriers and cancer theranostics applications.Bioactive materials · 2023Review
- Covalent Organic Frameworks as Nanocarriers for Improved Delivery of Chemotherapeutic Agents.Materials (Basel, Switzerland) · 2022Review
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The covalent organic frameworks (COFs) are important materials in drug delivery. Herein, the interactions between an imine-based COF with selected commercially available anticancer drugs are studied. Molecular dynamics (MD) simulation studies were used. The studies were carried out in four different temperatures to find out the impact of the temperature on the binding free energies between the drugs and COF structure. It was found that the effect of temperature on binding free energy is ignorable. Between the hydrogen bonding, electrostatic, and van der Waals interactions, the last one is the most important one to keep the drug and COF next to each other. Also, the van der Waals interaction is keeping the layers of COF next to each other to create cavities. The cavities can be loaded with different drugs and the system can be used in drug delivery systems. Based on the obtained results, the drugs that are more lipophilic prefer to adhere more strongly to the COF in comparison with hydrophilic drugs.
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