The Conversationalist Club, School of Stomatology, Shandong First Medical University & Shandong Academy of Medical Sciences, Tai'an 271016, China.
Department of Oral and Maxillofacial Surgery, Graduate School of Clinical Dentistry, Korea University, Seoul 08308, Korea.
Molecules. 2022 Mar 16;27(6):1928. doi: 10.3390/molecules27061928.
In this study, density functional theory was employed to calculate the adsorption of polycaprolactone (PCL) by pure hydroxyapatite (HA), Zn-doped HA, and Ag-doped HA, and the interaction of PCL on the surface of HA (001) was simulated. The results show that there was significant electron transfer between the carbonyl O in PCL and the Zn, Ag, and Ca in HA, forming coordinate bonds. The binding energies of Ag-doped HA/PCL and Zn-doped HA/PCL were much higher than those of HA/PCL. HA doped with Ag had the highest binding energy to PCL. Therefore, we believe that when HA is doped with Ag atoms, its adsorption capacity for PCL can be increased. The results obtained in this study can be used as a guide for the development of HA/PCL bone graft composite material doped with appropriate metal ions to improve its adsorption capacity.
在这项研究中，采用密度泛函理论计算了聚己内酯（PCL）在纯羟基磷灰石（HA）、Zn 掺杂 HA 和 Ag 掺杂 HA 上的吸附，模拟了 PCL 在 HA（001）表面的相互作用。结果表明，PCL 中的羰基 O 与 HA 中的 Zn、Ag 和 Ca 之间存在显著的电子转移，形成配位键。Ag 掺杂 HA/PCL 和 Zn 掺杂 HA/PCL 的结合能远高于 HA/PCL。Ag 掺杂 HA 对 PCL 的结合能最高。因此，我们认为当 HA 掺杂 Ag 原子时，其对 PCL 的吸附能力可以提高。本研究结果可作为开发具有适当金属离子掺杂的 HA/PCL 骨移植复合材料的指导，以提高其吸附能力。
