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Engineering host-guest interactions in organic framework materials for drug delivery

Michelle Ernst1,2*, Ganna Gryn'ova1,2*

1 Heidelberg Institute for Theoretical Studies (HITS gGmbH), DE-69118 Heidelberg, Germany

2 Interdisciplinary Center for Scientific Computing, Heidelberg University, DE-69120 Heidelberg, Germany

* Corresponding authors emails: michelle.ernst@h-its.org, ganna.grynova@h-its.org
DOI10.24435/materialscloud:t4-y8 [version v1]

Publication date: Feb 06, 2023

How to cite this record

Michelle Ernst, Ganna Gryn'ova, Engineering host-guest interactions in organic framework materials for drug delivery, Materials Cloud Archive 2023.23 (2023), doi: 10.24435/materialscloud:t4-y8.


Metal-organic frameworks (MOF) and covalent organic frameworks (COFs) are promising nanocarriers for targeted drug delivery. For their uptake and release, non-covalent interactions between the framework and the drugs play a fundamental role. However, an in-depth understanding of how different functional groups affect these interactions is still lacking. Using a multilevel approach combining molecular docking and density functional theory, we show in the publication associated with this data how computational modeling can be exploited to gain information on the interplay between functionalization and drug delivery features. We find that functional groups significantly impact the strength of the host-guest interactions. Moreover, the interaction strength qualitatively correlates with drug release data from experimental literature, providing a link between framework structure and release properties. The results of our study facilitate the customization of non-covalent interactions between MOFs/COFs and drugs and give direction on how to rationally design nanocarriers for sustaining the drug release in the body over longer times. The data deposited on the Materials Cloud Archive contains the inputs and outputs of the molecular docking and DFT simulations.

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439.8 MiB Inputs and outputs of the molecular docking and DFT computations.


Files and data are licensed under the terms of the following license: Creative Commons Attribution Share Alike 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference (Paper in which the method and results are described)
article by Michelle Ernst and Ganna Gryn'ova submitted to Helv. Chim. Acta


drug delivery metal-organic frameworks covalent-organic frameworks DFT

Version history:

2023.23 (version v1) [This version] Feb 06, 2023 DOI10.24435/materialscloud:t4-y8