Metal–organic frameworks(MOFs)have been recently used as potential nanocarrier platforms in biomedicalapplications such as drug storage and delivery,due to their low toxicity,biodegradability,highinternal surface are...Metal–organic frameworks(MOFs)have been recently used as potential nanocarrier platforms in biomedicalapplications such as drug storage and delivery,due to their low toxicity,biodegradability,highinternal surface area,widely tunable composition,high payloads and controlled drug release.In thisreview,we summarize the computational techniques that have been performed to study anti-cancer drugdelivery in MOFs.Computational simulations can offer a unique insight into the drug adsorption anddiffusion mechanisms in porous nanocarriers at the atomic level,since a clear molecular-level understandingis important for the development of novel drug delivery systems with better control of drugadministration.The calculated drug loading capacities of the reported MOFs are in good agreement withthe experiments,making these materials promising for drug storage with exceptional payloads.The simulationsalso revealed a slow drug release rate for the stated MOFs,reducing the side effects of traditionalmedication and thus improving the life expectancy of the patients affected by cancer.This review studywill be useful to identify the most beneficial MOFs in cancer therapy prior to experimental studies and toeffectively design smart nanocarriers able to deliver chemotherapeutics specifically to the damaged cellsand to release them in a controlled way,offering a primary advantage over conventional therapy.展开更多
Porous supramolecular assemblies are increasingly recognized for their capabilities in mass transfer and selective loading and release.In this study,a dicationic cyclodextrin[3]rotaxane was synthesized to exhibit adap...Porous supramolecular assemblies are increasingly recognized for their capabilities in mass transfer and selective loading and release.In this study,a dicationic cyclodextrin[3]rotaxane was synthesized to exhibit adaptivity in the flexible motion between the macrocycle and axle,allowing dynamic structural adjustment during their co-assembly with polyanionic nanoclusters.Meanwhile,the anions regulate the assembly to form layered,fibrous,and porous structures.By simply mixing the charged components in solution,porous ionic rotaxane-cluster assemblies have been prepared,showing selective adsorption and adaptive structural transformations.These assemblies exhibit a“breathing”effect in response to solvent adsorption/desorption,thereby enabling ABE mixture separation.DMSO disrupts hydrogen bonds and ionic interactions,allowing recrystallization to form a porous structure with larger pores.This transition is reversible by returning to the original structure in aqueous solution.The reorganization can change proton conductivity by about three orders between the two structures.展开更多
基金supported by the Program“Research Projects for Excellence IKY/Siemens,in the framework of the Hellenic Republic–Siemens Settlement Agreement”.
文摘Metal–organic frameworks(MOFs)have been recently used as potential nanocarrier platforms in biomedicalapplications such as drug storage and delivery,due to their low toxicity,biodegradability,highinternal surface area,widely tunable composition,high payloads and controlled drug release.In thisreview,we summarize the computational techniques that have been performed to study anti-cancer drugdelivery in MOFs.Computational simulations can offer a unique insight into the drug adsorption anddiffusion mechanisms in porous nanocarriers at the atomic level,since a clear molecular-level understandingis important for the development of novel drug delivery systems with better control of drugadministration.The calculated drug loading capacities of the reported MOFs are in good agreement withthe experiments,making these materials promising for drug storage with exceptional payloads.The simulationsalso revealed a slow drug release rate for the stated MOFs,reducing the side effects of traditionalmedication and thus improving the life expectancy of the patients affected by cancer.This review studywill be useful to identify the most beneficial MOFs in cancer therapy prior to experimental studies and toeffectively design smart nanocarriers able to deliver chemotherapeutics specifically to the damaged cellsand to release them in a controlled way,offering a primary advantage over conventional therapy.
基金the National Natural Science Foundation of China(22271117 and 22172060).
文摘Porous supramolecular assemblies are increasingly recognized for their capabilities in mass transfer and selective loading and release.In this study,a dicationic cyclodextrin[3]rotaxane was synthesized to exhibit adaptivity in the flexible motion between the macrocycle and axle,allowing dynamic structural adjustment during their co-assembly with polyanionic nanoclusters.Meanwhile,the anions regulate the assembly to form layered,fibrous,and porous structures.By simply mixing the charged components in solution,porous ionic rotaxane-cluster assemblies have been prepared,showing selective adsorption and adaptive structural transformations.These assemblies exhibit a“breathing”effect in response to solvent adsorption/desorption,thereby enabling ABE mixture separation.DMSO disrupts hydrogen bonds and ionic interactions,allowing recrystallization to form a porous structure with larger pores.This transition is reversible by returning to the original structure in aqueous solution.The reorganization can change proton conductivity by about three orders between the two structures.
