Bian Donghui, Pilehvar Younes, Kousha Sanaz, Bi Jianhai
Department of Burns and Plastic Surgery, 960 Hospital of the People's Liberation Army, Jinan 250031, China.
Cellular and Molecular Research Center, Cellular and Molecular Medicine Research Institute, Urmia University of Medical Sciences, Urmia 571478334, Iran.
ACS Omega. 2024 Feb 26;9(9):10566-10576. doi: 10.1021/acsomega.3c08785. eCollection 2024 Mar 5.
The current assay aimed to fabricate and analyze a potent wound healing structure based on a naringin (Nar)/β-cyclodextrin (β-CD)-loaded chitosan hydrogel. Using the simulation studies, we assessed the interactions among the Nar, β-CD, and the formation of the inclusion complex. Then, the formation of the hydrogel nanocomplex was simulated and evaluated using the in silico methods. The results showed that after optimization of the structures by DMol3 based on DFT-D, the total energies of Nar, GP, CD, and β-CD were calculated at -2100.159, -912.192, -3778.370, and -4273.078 Ha, respectively. The encapsulation energy of Nar on β-CD in the solvent phase was calculated at -93.626 kcal/mol, and the Nar structure was located inside β-CD in solution. The negative interaction energy value for the encapsulation of Nar on β-CD suggests the exothermic adsorption process and a stable structure between Nar and β-CD. Monte Carlo method was applied to obtain adsorption of CS/GP on Nar/β-CD. Its value of the obtained interaction energy was calculated at -1.423 × 103 kcal/mol. The characterization confirmed the formation of a Nar/β-CD inclusion complex. The Zeta potential of the pristine β-CD changed from -4.60 ± 1.1 to -17.60 ± 2.34 mV after interaction with Nar, and the heightened surface negativity can be attributed to the existence of electron-rich naringin molecules, as well as the orientation of the hydroxyl (OH) group of the β-CD toward the surface in an aqueous solution. The porosity of the fabricated hydrogels was in the range of 70-90% and during 14 days around 47.0 ± 3.1% of the pure hydrogel and around 56.4 ± 5.1 of hydrogel nanocomposite was degraded. The MTT assay showed that the hydrogels were biocompatible, and the wound contraction measurement (in an animal model) showed that the closure of the induced wound in the hydrogel nanocomposite treatment was faster than that of the control group (wound without treatment). The results of this study indicate that the developed bioactive wound healing 3D structure, which is composed of a chitosan hydrogel containing a Nar/β-CD inclusion nanocomplex, has potential as an effective material for wound dressing applications.
当前的实验旨在制备并分析一种基于负载柚皮苷（Nar）/β-环糊精（β-CD）的壳聚糖水凝胶的高效伤口愈合结构。通过模拟研究，我们评估了Nar、β-CD之间的相互作用以及包合物的形成。然后，使用计算机模拟方法对水凝胶纳米复合物的形成进行了模拟和评估。结果表明，基于密度泛函理论色散校正（DFT-D）通过DMol3对结构进行优化后，计算得出Nar、GP、CD和β-CD的总能量分别为-2100.159、-912.192、-3778.370和-4273.078哈特里（Ha）。溶剂相中Nar在β-CD上的包封能计算为-93.626千卡/摩尔，且Nar结构位于溶液中的β-CD内部。Nar在β-CD上包封的负相互作用能值表明其为放热吸附过程以及Nar与β-CD之间的稳定结构。应用蒙特卡罗方法获得壳聚糖/甘油磷酸酯（CS/GP）在Nar/β-CD上的吸附。计算得出其获得的相互作用能值为-1.423×10³千卡/摩尔。表征证实了Nar/β-CD包合物的形成。原始β-CD与Nar相互作用后，其zeta电位从-4.60±1.1变为-17.60±2.34毫伏，表面负性增强可归因于富含电子的柚皮苷分子的存在，以及β-CD的羟基（OH）基团在水溶液中朝向表面的取向。制备的水凝胶的孔隙率在70 - 90%范围内，在14天内，约47.0±3.1%的纯凝胶和约56.4±5.1%的水凝胶纳米复合物发生降解。MTT实验表明水凝胶具有生物相容性，伤口收缩测量（在动物模型中）表明水凝胶纳米复合物处理组诱导伤口的闭合速度比对照组（未处理伤口）快。本研究结果表明，由含有Nar/β-CD包合纳米复合物的壳聚糖水凝胶组成的已开发的生物活性伤口愈合三维结构，具有作为伤口敷料应用的有效材料的潜力。
