Engineering Host–Guest Interactions in Organic Framework Materials for Drug Delivery


Metal-organic frameworks (MOF) and covalent organic frameworks (COFs) are promising nanocarriers for targeted drug delivery. Noncovalent interactions between frameworks and drugs play a fundamental role in the therapeutic uptake and release of the latter. However, the scope of framework functionalizations and deliverable drugs remains underexplored. Using a multilevel approach combining molecular docking and density functional theory, we show for a range of drugs and frameworks that experimentally reported release metrics are in good agreement with the in silico computed host–guest interaction energies. Functional groups within the framework significantly impact the strength of these host–guest interactions, while a given framework can serve as an efficient delivery agent for drugs beyond the prototypical few. Our findings identify the interaction energy as a reliable and relatively easy to compute descriptor of organic framework materials for drug delivery, able to facilitate their high-throughput screening and targeted design towards extended-release times.


Filename: 2023_Ernst_HelvChimActa.pdf 

Format: PDF document

Size: 8.57 MB


DOI: 10.1002/hlca.202300013

Research Groups: Computational Carbon Chemistry

Publication type: Journal

Journal: Helvetica Chimica Acta

Citation: Helvetica Chimica Acta,e202300013

Date Published: 26th May 2023

Registered Mode: by DOI

help Submitter
Ernst, M., & Gryn'ova, G. (2023). Engineering Host–Guest Interactions in Organic Framework Materials for Drug Delivery. In Helvetica Chimica Acta (Vol. 106, Issue 6). Wiley.

Views: 1528   Downloads: 1

Created: 29th May 2023 at 08:30

Last updated: 11th Mar 2024 at 13:34

help Tags

This item has not yet been tagged.

help Attributions


Powered by
Copyright © 2008 - 2023 The University of Manchester and HITS gGmbH