# Integrated Experimental and Computational Insights into the Systematic Synthesis of Cyclodextrin-based MOF

## TL;DR

Researchers developed a reproducible method to synthesize cyclodextrin-based MOFs and showed they can efficiently carry bioactive molecules like curcumin.

## Contribution

A reproducible synthesis method for cyclodextrin-based MOFs and insights into their curcumin adsorption mechanism are presented.

## Key findings

- Increasing reaction temperature improves γ-CD-MOF crystallization and yield.
- γ-CD-MOFs can adsorb up to 24.6% curcumin with strong host–guest interactions.
- DFT and simulations reveal a theoretical maximum curcumin uptake of 195.6 mg/g.

## Abstract

Edible cyclodextrin-based
metal organic frameworks (CD-MOFs) represent
a sustainable platform for green synthesis. Yet, their reproducible
synthesis remains a challenge for the MOF community. In this work,
we explored the reproducibility of CD-MOF synthesis and resulting
structural variations through five independent sample sets, each repeated
three times via a controlled methanol vapor diffusion method. Increasing
reaction temperature from 25 to 50 °C enhanced the thermodynamical
favorability of γ-CD-MOF crystallization, as confirmed by Density
Functional Theory (DFT) calculations. After identifying the optimized
synthesis conditions that produced uniform cubic crystals with a high
yield (83%), the resulting γ-CD-MOFs were tested for curcumin
adsorption. The maximum loading capacity of curcumin reached 24.6%,
with an equilibrium uptake of 1.5 mg/g at low concentrations, consistent
with Langmuir monolayer adsorption. DFT calculations and molecular
simulations revealed that hydrogen bonding, hydrophobic interactions,
and strong host–guest affinity (∼65 kcal/mol) govern
the adsorption process, predicting a maximum theoretical uptake capacity
of 195.6 mg curcumin/g γ-CD-MOF. These results establish reproducible
synthesis parameters and demonstrate the enhanced curcumin loading
and stabilization capability of γ-CD-MOFs, underscoring their
potential as efficient carriers for bioactive molecules.