Requirements of Constrictive Binding and Dynamic Systems on Molecular Cages for Drug Delivery DOI Open Access
Giovanni Montà-González, Ramón Martı́nez-Máñez, Vicente Martí‐Centelles

et al.

Targets, Journal Year: 2024, Volume and Issue: 2(4), P. 372 - 384

Published: Nov. 19, 2024

Molecular cages have promising host–guest properties for drug delivery applications. Specifically, guest⊂cage complexes can be used the on-command release of encapsulated guest molecules in response to specific stimuli. This research explores both dynamic and constrictive binding systems encapsulation biological environments. In systems, rapidly passes in-and-out through portals cage, enabling vitro but facing limitations vivo due dilution effects that result release. These challenges are addressed by where is trapped a “gate-closed” state within cage. these triggered “gate opening” event, which lowers guest–out energy barrier. A full achieved when gate opening reduces cage–guest affinity, making more effective controlled delivery. As result, this study shows suitable contexts.

Language: Английский

CageCavityCalc (C3): A Computational Tool for Calculating and Visualizing Cavities in Molecular Cages DOI Creative Commons
Vicente Martí‐Centelles, Tomasz K. Piskorz, Fernanda Duarte

et al.

Journal of Chemical Information and Modeling, Journal Year: 2024, Volume and Issue: 64(14), P. 5604 - 5616

Published: July 9, 2024

Organic(porous) and metal–organic cages are promising biomimetic platforms with diverse applications spanning recognition, sensing, catalysis. The key to the emergence of these functions is presence well-defined inner cavities capable binding a wide range guest molecules modulating their properties. However, despite myriad cage architectures currently available, rational design structurally functional specific host–guest properties remains challenging. Efficiently predicting such critical for accelerating discovery novel cages. Herein, we introduce CageCavityCalc (C3), Python-based tool calculating cavity size molecular code available on GitHub at https://github.com/VicenteMartiCentelles/CageCavityCalc. C3 utilizes algorithm that enables rapid calculation sizes structures porous systems. Moreover, facilitates easy visualization computed alongside hydrophobic electrostatic potentials, providing insights into interactions within cage. Furthermore, calculated can be visualized using widely software, as PyMol, VMD, or ChimeraX. To enhance user accessibility, PyMol plugin has been created, allowing nonspecialists use this without requiring computer programming expertise. We anticipate deployment computational will significantly streamline calculations, thereby

Language: Английский

Citations

9
Functional Post-Synthetic Chemistry of Metal–Organic Cages According to Molecular Architecture and Specific Geometry of Origin DOI Creative Commons
Rodrigo Cué-Sampedro, José Antonio Sánchez-Fernández

Molecules, Journal Year: 2025, Volume and Issue: 30(3), P. 462 - 462

Published: Jan. 21, 2025

Metal–organic cages (MOCs) are discrete supramolecular entities consisting of metal nodes and organic connectors or linkers; MOCs noted for their high porosity processability. Chemically, they can be post-synthetically modified (PSM) new functional groups introduced, presenting attractive qualities, it is expected that properties will differ from those the original compound. This why highly regarded in fields biology chemistry. The present review deals with current PSM strategies used MOCs, including covalent, coordination, noncovalent methods structural benefits. main emphasis this to show what extent under circumstances a MOC designed obtain tailored geometric architecture. Although sometimes unclear when examining systems, particularizing design systematic approaches development characterization families provides insights into structure–function relationships, which guide future developments.

Language: Английский

Citations

1
Synthesis and Applications of Cage-Based Covalent Organic Frameworks DOI
Supriti Dutta, José Ignacio Hernández García, Bikash Mishra

et al.

Crystal Growth & Design, Journal Year: 2024, Volume and Issue: 24(14), P. 6081 - 6094

Published: July 1, 2024

Due to their unique structural characteristics, molecular cages have become pivotal components in supramolecular chemistry and materials science. These possess the remarkable ability encapsulate guest molecules metal nanoparticles within cavities, fostering intriguing host–guest interactions demonstrating significant potential across various domains, including recognition, drug delivery, catalysis, material synthesis. Integrating these with highly porous crystalline covalent organic frameworks (COFs) constitutes a strategic avenue for enhancing both porosity functional sites. This transition from COF involves precise orchestration of individual into extended, covalently bonded structures well-defined porosity. unlocks novel pathways design applications, significantly enriching landscape review comprehensively summarizes synthetic strategies employed fabricating cage-based COFs, explores diverse provides insights future prospects growth this rapidly evolving field.

Language: Английский

Citations

6
Sulfonatoproxylated cucurbit[7]urils as highly water-soluble and biocompatible excipients for solubilizing poorly soluble drugs and improving the bioavailability of indomethacin DOI
Peipei Liu, Jie Xing, Yue‐Yang Liu

et al.

Chinese Chemical Letters, Journal Year: 2025, Volume and Issue: unknown, P. 110831 - 110831

Published: Jan. 1, 2025

Language: Английский

Citations

0
Comparing organic and metallo-organic hydrazone molecular cages as potential carriers for doxorubicin delivery DOI Creative Commons
Giovanni Montà-González, David Bastante-Rodríguez, Alba García‐Fernández

et al.

Chemical Science, Journal Year: 2024, Volume and Issue: 15(26), P. 10010 - 10017

Published: Jan. 1, 2024

A comparative study between a metallo-organic cage and fully organic analogous system shows that the molecular has suitable stability doxorubicin affinity for in vitro anticancer drug delivery.

Language: Английский

Citations

3
Engineering a Surfactant Trap via Postassembly Modification of an Imine Cage DOI Creative Commons
María Pérez-Ferreiro,

Quinn Gallagher,

A. León

et al.

Chemistry of Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 4, 2024

Imine self-assembly stands as a potent strategy for the preparation of molecular organic cages. However, challenges persist, such water insolubility and limited recognition properties due to constraints in application specific components during process. In this study, we addressed these limitations by initially employing locking strategy, followed postassembly modification. This sequential approach enables precise control over both solubility host-guest an imine-based cage. The resulting structure demonstrates exhibits exceptional capacity selectively interact with anionic surfactants, inducing their precipitation. Remarkably, each cage precipitates 24 equiv surfactants even at concentrations much lower than surfactant's critical micelle concentration (CMC), ensuring complete removal. Molecular simulations elucidate how specifically facilitate aggregation below surfactant CMC induce precipitation micellar cross-linker. innovative class cages paves way advancement materials tailored environmental remediation.

Language: Английский

Citations

2
Penetrative Ionic Organic Molecular Cage Nanozyme for the Targeted Treatment of Keratomycosis DOI
Hongwei Wang,

Fangying Song,

Xia Qi

et al.

Advanced Healthcare Materials, Journal Year: 2024, Volume and Issue: unknown

Published: June 19, 2024

Keratomycosis, caused by pathogenic fungi, is an intractable blinding eye disease. Corneal penetration essential requirement for conventional antifungal medications to address keratomycosis. Due the distinctive anatomical and physiological structure of cornea, therapeutic efficacy hampered inadequate capacity. Despite emergence diverse drug delivery systems advanced nanomaterials, it has remained challenging achieve corneal over past decade. This study fabricates a penetrative ionic organic molecular cage-based nanozyme (OMCzyme) treating The synthesis OMCzyme involved two steps. Initially, OMC synthesized [2+3] cycloimination reaction triformylphloroglucinol 2,3-diaminopropionic acid. Subsequently, fabricated coordination Fe

Language: Английский

Citations

0
Synthesis of a Pd2L4 Hydrazone Molecular Cage Through Multiple Reaction Pathways DOI Open Access
Giovanni Montà-González, Ramón Martı́nez-Máñez, Vicente Martí‐Centelles

et al.

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(22), P. 11861 - 11861

Published: Nov. 5, 2024

Molecular cages are preorganized molecules with a central cavity, typically formed through the reaction of their building blocks chemical bonds. This requires, in most cases, forming and breaking reversible bonds during cage formation pathway for error correction to drive product. In this work, we focus on both Pd-ligand hydrazone implemented structure Pd

Language: Английский

Citations

0
Requirements of Constrictive Binding and Dynamic Systems on Molecular Cages for Drug Delivery DOI Open Access
Giovanni Montà-González, Ramón Martı́nez-Máñez, Vicente Martí‐Centelles

et al.

Targets, Journal Year: 2024, Volume and Issue: 2(4), P. 372 - 384

Published: Nov. 19, 2024

Molecular cages have promising host–guest properties for drug delivery applications. Specifically, guest⊂cage complexes can be used the on-command release of encapsulated guest molecules in response to specific stimuli. This research explores both dynamic and constrictive binding systems encapsulation biological environments. In systems, rapidly passes in-and-out through portals cage, enabling vitro but facing limitations vivo due dilution effects that result release. These challenges are addressed by where is trapped a “gate-closed” state within cage. these triggered “gate opening” event, which lowers guest–out energy barrier. A full achieved when gate opening reduces cage–guest affinity, making more effective controlled delivery. As result, this study shows suitable contexts.

Language: Английский

Citations

0