Department of Pharmacy, Renmin Hospital, Hubei University of Medicine, Shiyan, Hubei, 442000, P.R. China.
Department of Orthopaedics, Renmin Hospital, Hubei University of Medicine, Shiyan, Hubei, 442000, P.R. China.
J Mol Model. 2023 Sep 25;29(10):325. doi: 10.1007/s00894-023-05724-z.
This paper studied MP-B interactions through DFT. MP molecules were observed to have a substantial tendency to be adsorbed through their N heads onto B at its edge, based on large adsorption energy values. The B atoms at the edges of B nanosheets showed higher reactivity than the internal B atoms toward MP. The electronic properties changed upon MP adsorption. The MP-B configurations of the highest stability underwent an energy gap reduction of 11-47%. Natural bond orbital (NBO) analysis and molecular electrostatic potential (MEP) analysis were used to evaluate the MP-B interaction.
The configurations were subjected to geometric optimization at the TPSSH/6-31 + G(d) level of theory, at which frequency analysis was carried out to evaluate the stationary points. These configurations were neutral (Q = 0). The electronic properties of MP dramatically changed upon its interaction with B nanosheets. The stable configurations underwent an energy gap reduction, suggesting a chemical signal. The MP molecules were observed to be effectively adsorbed onto the B edge within aqueous phases. The MP-B configurations were estimated to have relatively large dipole moments. This demonstrated that MP-B systems were soluble and dispersed within solar media (e.g., water). It was concluded that B nanosheets could serve as efficient MP carriers in nanomedical drug delivery applications.
本文通过密度泛函理论（DFT）研究了 MP-B 相互作用。根据较大的吸附能值，观察到 MP 分子通过 N 端大量倾向于吸附在 B 的边缘上。B 纳米片边缘的 B 原子对 MP 的反应性高于内部 B 原子。电子性质在 MP 吸附后发生变化。吸附能最高的 MP-B 构型的能隙降低了 11-47%。自然键轨道（NBO）分析和分子静电势（MEP）分析用于评估 MP-B 相互作用。
在 TPSSH/6-31G(d)理论水平上对构型进行几何优化，并进行频率分析以评估稳定点。这些构型为中性（Q=0）。MP 与 B 纳米片相互作用后，其电子性质发生了显著变化。稳定构型的能隙减小，表明存在化学信号。观察到 MP 分子在水相内有效地吸附在 B 边缘上。MP-B 构型的估算具有相对较大的偶极矩。这表明 MP-B 体系在太阳能介质（如水）中具有良好的溶解性和分散性。研究结果表明，B 纳米片可作为纳米医学药物输送应用中有效的 MP 载体。
