Adsorption and Inhibition Mechanisms of Pyrazole Derivatives on Graphene Oxide Based on Theoretical Calculations

Nanomaterials are increasingly being applied across various industries, including food processing, cosmetics, gene technology, and smart medicine. Their role in enhancing medical diagnosis, treatment, and prevention strategies is particularly notable. Among these materials, Graphene Oxide (GO), a derivative of graphene, has gained significant attention due to its unique properties and potential applications in the medical field, particularly for drug delivery and imaging. Graphene Oxide (GO) is a form of graphene that has been oxidized, resulting in a nanoscale material with distinctive physicochemical properties, such as electric charge and a high surface area. These properties make it a promising candidate for use in medical applications. However, the biocompatibility of GO remains a crucial consideration for its clinical use. While it can interact with live cells, its toxicity is generally low, though it depends heavily on factors like dosage and administration method. To optimize GO for safe and effective medical use, it is essential to understand its interactions with drug molecules and biological structures. Computational modeling plays a key role in this process. In this study, Density Functional Theory (DFT) was employed to calculate the electrical characteristics of commercially available pyrazole derivatives and to analyze their adsorption behavior on a graphene oxide nanocage. This approach offers valuable molecular-level insights into how GO functions as a drug carrier, providing a foundation for its safe and effective application in medicine.