Nicolò Maria Percivalle, Julia Blandine Bassila, Alice Piccinini, Michela Cumerlato, Mariangela Porro, Cheherazade Trouki, Susanna Monti, Giovanni Barcaro, Davide Bochicchio, Roberto Piva, Valeria Rondelli*, Giulia Rossi and Valentina Cauda*,
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To shed light on such difficulties and provide an instrumental tool for the refinement of DDSs, this study presents a comprehensive computational and experimental approach for the development of zinc oxide nanocrystals (ZnO NCs), exploited as carriers for a hydrophobic drug used in the treatment of multiple myeloma (MM), namely, carfilzomib (CFZ). Oleic acid was adopted here as a stabilizing agent during the synthesis of iron-doped ZnO NCs, while aminopropyl groups were used as functionalizing moieties to improve drug adsorption. Advanced characterization techniques were employed to investigate the nanostructure and drug-loading properties. Furthermore, molecular modeling was exploited for elucidating the adsorption mechanism and the thermodynamics of the interactions between the drug and the NCs, offering a detailed understanding at the molecular level. These simulations provided predictive insights into possible molecular inactivation mechanisms and strategies to optimize the nanocarrier design, thus enabling tailored adjustments throughout the development process. While biological tests showed that CFZ-loaded ZnO NCs preserved the drug mechanism of action in MM cell lines, the interconnection between simulations and experiments played a central role in predicting and optimizing NCs–drug interactions. This approach demonstrates the potential of computational simulations in minimizing trial-and-error in the nanoconstruct development process, ultimately streamlining the creation and validation of more effective nanoparticle-based drug delivery systems.</p>","PeriodicalId":5,"journal":{"name":"ACS Applied Materials & Interfaces","volume":"17 7","pages":"10432–10445 10432–10445"},"PeriodicalIF":8.2000,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsami.4c19916","citationCount":"0","resultStr":"{\"title\":\"Diving on the Surface of a Functional Metal Oxide through a Multiscale Exploration of Drug–Nanocrystal Interactions\",\"authors\":\"Nicolò Maria Percivalle, Julia Blandine Bassila, Alice Piccinini, Michela Cumerlato, Mariangela Porro, Cheherazade Trouki, Susanna Monti, Giovanni Barcaro, Davide Bochicchio, Roberto Piva, Valeria Rondelli*, Giulia Rossi and Valentina Cauda*, \",\"doi\":\"10.1021/acsami.4c1991610.1021/acsami.4c19916\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >While recent advances in nanotechnology offer significant possibilities for improving the development of targeted drug delivery systems (DDSs), the design of efficient nanocarriers remains challenging due to the complex interactions among nanoparticles, their surfaces, and therapeutic agents in biological environments. To shed light on such difficulties and provide an instrumental tool for the refinement of DDSs, this study presents a comprehensive computational and experimental approach for the development of zinc oxide nanocrystals (ZnO NCs), exploited as carriers for a hydrophobic drug used in the treatment of multiple myeloma (MM), namely, carfilzomib (CFZ). Oleic acid was adopted here as a stabilizing agent during the synthesis of iron-doped ZnO NCs, while aminopropyl groups were used as functionalizing moieties to improve drug adsorption. Advanced characterization techniques were employed to investigate the nanostructure and drug-loading properties. Furthermore, molecular modeling was exploited for elucidating the adsorption mechanism and the thermodynamics of the interactions between the drug and the NCs, offering a detailed understanding at the molecular level. These simulations provided predictive insights into possible molecular inactivation mechanisms and strategies to optimize the nanocarrier design, thus enabling tailored adjustments throughout the development process. While biological tests showed that CFZ-loaded ZnO NCs preserved the drug mechanism of action in MM cell lines, the interconnection between simulations and experiments played a central role in predicting and optimizing NCs–drug interactions. 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Diving on the Surface of a Functional Metal Oxide through a Multiscale Exploration of Drug–Nanocrystal Interactions
While recent advances in nanotechnology offer significant possibilities for improving the development of targeted drug delivery systems (DDSs), the design of efficient nanocarriers remains challenging due to the complex interactions among nanoparticles, their surfaces, and therapeutic agents in biological environments. To shed light on such difficulties and provide an instrumental tool for the refinement of DDSs, this study presents a comprehensive computational and experimental approach for the development of zinc oxide nanocrystals (ZnO NCs), exploited as carriers for a hydrophobic drug used in the treatment of multiple myeloma (MM), namely, carfilzomib (CFZ). Oleic acid was adopted here as a stabilizing agent during the synthesis of iron-doped ZnO NCs, while aminopropyl groups were used as functionalizing moieties to improve drug adsorption. Advanced characterization techniques were employed to investigate the nanostructure and drug-loading properties. Furthermore, molecular modeling was exploited for elucidating the adsorption mechanism and the thermodynamics of the interactions between the drug and the NCs, offering a detailed understanding at the molecular level. These simulations provided predictive insights into possible molecular inactivation mechanisms and strategies to optimize the nanocarrier design, thus enabling tailored adjustments throughout the development process. While biological tests showed that CFZ-loaded ZnO NCs preserved the drug mechanism of action in MM cell lines, the interconnection between simulations and experiments played a central role in predicting and optimizing NCs–drug interactions. This approach demonstrates the potential of computational simulations in minimizing trial-and-error in the nanoconstruct development process, ultimately streamlining the creation and validation of more effective nanoparticle-based drug delivery systems.
期刊介绍:
ACS Applied Materials & Interfaces is a leading interdisciplinary journal that brings together chemists, engineers, physicists, and biologists to explore the development and utilization of newly-discovered materials and interfacial processes for specific applications. Our journal has experienced remarkable growth since its establishment in 2009, both in terms of the number of articles published and the impact of the research showcased. We are proud to foster a truly global community, with the majority of published articles originating from outside the United States, reflecting the rapid growth of applied research worldwide.