The Study of Release Mechanisms for Drug in Cyclodextrin Metal–Organic Frameworks

Abstract

γ-Cyclodextrin metal–organic frameworks (γCDMOF) recently emerged as biofriendly, highly porous, and crystalline materials with potential applications in drug delivery. However, little is known about their drug entrapment and release characteristics, which are key parameters in the design of drug carriers. The macroscopic properties of a material are determined by its microstructure. Thus, the characteristics of the constitutive units of the cubic crystalline γCDMOF determine their drug loading and release behaviors. In this study, the release profile of prednisolone (PNS) form γCDMOF was predicted, and the mechanism was analyzed based on the γCDMOF molecular structure. For the first time, experimental, molecular simulation, and mathematical modeling methods were combined to gain insights into the drug distribution in cubic porous crystals of γCDMOF as well as on drug release kinetics. The predicted release profile was in good agreement with the experimental results, showing that the modeling method was reliable. The methodology developed here could provide a reference for further investigations of drug penetration and release in supramolecular systems.

Anti-inflammatory and antioxidant effects of nanoformulations composed of metal-organic frameworks delivering rutin and/or piperine natural agents

“…The FTIR results indicate successful incorporation of Ru and/or Pip into the materials. These results are consistent with previous reports describing other drug loading into MOFs (Rezaei et al, 2018 ; Chen et al, 2019 ; Liu et al, 2019 ). As indicated by the collective results from FTIR and XRD, Ru and/or Pip were mainly loaded into the MOFs, with some fraction of molecules remaining on the surface in a crystalline state.…”

Cyclodextrin metal–organic frameworks and derivatives: recent developments and applications

“…The model drugs studied for this purpose included Emodin & Quercetin, Valsartan (VAL), Glycyrrhizic acid (GA), Prednisolone, Azilsartan, Leflunomid, EGCG, and Budesonide. 75,80,115,130,170,[186][187][188] The loading of most of the aforementioned drugs into the 184 Copyright 2018, Springer Nature. (c) Schematic representation of the transformation of crystalline dense KAc-CD-MOF to a highly porous structure.…”

“…The model drugs studied for this purpose included Emodin & Quercetin, Valsartan (VAL), Glycyrrhizic acid (GA), Prednisolone, Azilsartan, Leflunomid, EGCG, and Budesonide. 75,80,115,130,170,186–188 The loading of most of the aforementioned drugs into the corresponding CD-MOFs was achieved by the impregnation method. Only the encapsulation of Leflunomid in γ-CD-MOFs was performed using both the impregnation and co-crystallization method, with the former yielding higher drug loading.…”

Diffusion Kinetics-Based Loading of Lipoic Acid into Cyclodextrin Metal–Organic Frameworks via a Solvent-Free Method and Mechanism of Stability Enhancement

“…If the shape of the crystal is a sphere, we can obtain an analytical solution, and if the shape is a cube, we can obtain only a numerical solution. The diffusion equation in the crystal region (l × l × l) is as follows: 27 l…”

“…The adaptive biasing force (ABF) method is based on molecular dynamics and can provide a satisfactory solution for calculating the free energy. This method can be used to calculate the binding free energy of small molecules with CD-MOFs . Molecular docking with the Lamarckian genetic algorithm has clear advantages in searching for the optimal location of the interactions between receptors and small molecules.…”