In this work, we studied the potential application of boron nitride nanosheet (BN nanosheet) as a carrier for 3-allyl-2-selenohydantoin (3-ASH) delivery using density functional theory (DFT) calculations. We detected that the 3-ASH interaction with the pristine BN nanosheet is weak (−5.02 kcal mol⁻¹). So, the Al-doped and Ga-doped BN nanosheets were investigated for 3-ASH attachment. Ga-doped BN nanosheet showed good grafting as well as acceptable pH responsive release behaviors. Finally, the stimuli-response drug delivery system was investigated computationally for grafting and release of 3-ASH molecule from Se-doped BN nanosheet. It was demonstrated that Se-doped BN nanosheet can be considered as a good candidate for hydrogen peroxide triggered 3-ASH release.

在这项工作中，我们使用密度泛函理论（DFT）计算研究了氮化硼纳米片（BN纳米片）作为3-烯丙基-2-硒代乙内酰脲（3-ASH）传递载体的潜在应用。我们检测到与原始BN纳米片的3-ASH相互作用很弱（-5.02 kcal mol ^-1）。因此，研究了Al掺杂和Ga掺杂的BN纳米片的3-ASH附着。掺Ga的BN纳米片表现出良好的接枝以及可接受的pH响应释放行为。最后，通过计算机研究了刺激响应的药物递送系统，用于从掺硒的BN纳米片中接枝和释放3-ASH分子。结果表明，掺硒的BN纳米片可以被认为是过氧化氢引发3-ASH释放的良好候选者。