Graphene oxide-based and porous nanocarriers for drug delivery developed with computational and experimental approaches

This study explores the drug delivery potential of four distinct nanoparticles (NPs)− faujasite (FAU) zeolite, zeolitic imidazolate framework (ZIF-8), graphene oxide (GO), and polyglycerol-modified graphene oxide (PG-GO)− as carriers for allantoin (ALL). Integrating computational and experimental methodologies, we analyzed drug loading capacities, release profiles, and cytotoxicity. The computational results highlighted significant differences in adsorption behavior among FAU, ZIF-8, and GO. ZIF-8 has a high adsorption capacity (1322.2 mg ALL/g host), while GO presents strong interaction energies with ALL (− 2429 kcal/mol) and high enthalpy of adsorption (24.6 kcal/mol). Experimental studies are carried out at two different initial ALL: NPs ratio (5:5 and 15:5, mg:mg), and consistent with computational work, ZIF-8 NPs demonstrated the highest drug loading (99.7 % for 5:5 ALL:NPs ratio). Additionally, ZIF-8 NPs established controlled release, facilitated by their high surface area and favorable pore size, making them ideal for sustained delivery. Despite their high loading capacity, GO NPs showed significant cytotoxicity, notably reduced in PG-GO enhancing biocompatibility and providing a more controlled release. These findings highlight ZIF-8′s superior capacity for high-load, sustained drug delivery, while PG-GO offers a safer, controlled-release alternative. Since FAU NPs display moderate loading capacity (77.3 % for 5:5 ALL:NP ratio) and efficient immediate release, attributed to their microporous structure, they are optimal for applications requiring both immediate and sustained therapeutic effects. Integrating in-silico and in-vitro approaches, this study compares GO-based and porous carriers for ALL delivery, elucidating how surface chemistry, pore architecture, and topology govern drug–carrier interactions and biological responses, enhancing our understanding of interfacial phenomena in drug delivery.