Role of Nanobubble Cavitation in Triggering Drug Release from Boron-Nitride and Carbon Nanocapsules and Their Diffusion for Drug Delivery Applications: A Molecular Dynamics Study

Drug delivery is a well-established method for transporting anticancer drug to cancerous tumors while minimizing damage to surrounding healthy tissues. Carbon nanocapsules (CN) and boron nitride nanocapsules (BNN) are promising nanocarriers capable of delivering drugs to tumor sites following their release. In this context, their diffusivity characteristics and drug release behavior need to be thoroughly addressed. This study examines the diffusion mechanisms of CN and BNN, as well as the impact of nanobubble cavitation on their performance as drug-releasing agents, utilizing molecular dynamics (MD) simulation methods. The results revealed that BNN exhibits a higher diffusion coefficient compared to CN in pure water. Moreover, temperature cannot be employed as a navigation mechanism for either CN or BNN. In terms of drug release, the collapse of nanobubbles at 298 K and 1 atm generates a high-energy water nanohammer, characterized by a temperature of approximately 1000 K and a pressure of 25 GPa, which impacts the nanocapsules. The impulse from the water nanohammer crushes the CN nanocapsule, whereas it leads to wall breakage in the BNN nanocapsule. Although both crushing and breakage can enable drug release, the crushing of CN presents a higher risk of damage to the encapsulated drug. In summary, BNN demonstrates better diffusivity and more favorable drug release behavior under nanobubble cavitation. However, further investigation is required to address targeting mechanisms and safer release strategies, involving the use of metallic functional groups and beam radiation, respectively.