Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Bioactive Wound Healing 3D Structure Based on Chitosan Hydrogel Loaded with Naringin/Cyclodextrin Inclusion Nanocomplex
ACS Omega ( IF 3.7 ) Pub Date : 2024-02-25 , DOI: 10.1021/acsomega.3c08785 Donghui Bian 1 , Younes Pilehvar 2 , Sanaz Kousha 3 , Jianhai Bi 4, 5
ACS Omega ( IF 3.7 ) Pub Date : 2024-02-25 , DOI: 10.1021/acsomega.3c08785 Donghui Bian 1 , Younes Pilehvar 2 , Sanaz Kousha 3 , Jianhai Bi 4, 5
Affiliation
|
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.
中文翻译：
基于负载柚皮苷/环糊精纳米复合物的壳聚糖水凝胶的生物活性伤口愈合3D结构
目前的测定旨在制造和分析基于柚皮苷（Nar）/β-环糊精（β-CD）负载壳聚糖水凝胶的有效伤口愈合结构。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，使用计算机方法模拟和评估水凝胶纳米复合物的形成。结果表明，基于DFT-D对DMol3结构进行优化后，计算出Nar、GP、CD和β-CD的总能量分别为-2100.159、-912.192、-3778.370和-4273.078 Ha。计算得出溶剂相中Nar在β-CD上的包封能为-93.626 kcal/mol，溶液中Nar结构位于β-CD内部。 Nar 封装在 β-CD 上的负相互作用能值表明 Nar 和 β-CD 之间存在放热吸附过程和稳定的结构。采用蒙特卡罗方法获得CS/GP在Nar/β-CD上的吸附量。计算得到的相互作用能值为-1.423×103kcal/mol。表征证实了 Nar/β-CD 包合物的形成。与 Nar 相互作用后，原始 β-CD 的 Zeta 电位从 -4.60 ± 1.1 变为 -17.60 ± 2.34 mV，表面负电性升高可归因于富含电子的柚皮苷分子的存在以及在水溶液中，β-CD 的羟基 (OH) 朝向表面。制造的水凝胶的孔隙率在 70-90% 范围内，在 14 天内，大约 47.0 ± 3.1% 的纯水凝胶和大约 56.4 ± 5.1 的水凝胶纳米复合材料被降解。 MTT测定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材料治疗中诱导伤口的闭合速度比对照组（未经治疗的伤口）更快。本研究的结果表明，所开发的生物活性伤口愈合 3D 结构由含有 Nar/β-CD 包合物纳米复合物的壳聚糖水凝胶组成，具有作为伤口敷料应用的有效材料的潜力。
更新日期：2024-02-25
中文翻译：
基于负载柚皮苷/环糊精纳米复合物的壳聚糖水凝胶的生物活性伤口愈合3D结构
目前的测定旨在制造和分析基于柚皮苷（Nar）/β-环糊精（β-CD）负载壳聚糖水凝胶的有效伤口愈合结构。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，使用计算机方法模拟和评估水凝胶纳米复合物的形成。结果表明，基于DFT-D对DMol3结构进行优化后，计算出Nar、GP、CD和β-CD的总能量分别为-2100.159、-912.192、-3778.370和-4273.078 Ha。计算得出溶剂相中Nar在β-CD上的包封能为-93.626 kcal/mol，溶液中Nar结构位于β-CD内部。 Nar 封装在 β-CD 上的负相互作用能值表明 Nar 和 β-CD 之间存在放热吸附过程和稳定的结构。采用蒙特卡罗方法获得CS/GP在Nar/β-CD上的吸附量。计算得到的相互作用能值为-1.423×103kcal/mol。表征证实了 Nar/β-CD 包合物的形成。与 Nar 相互作用后，原始 β-CD 的 Zeta 电位从 -4.60 ± 1.1 变为 -17.60 ± 2.34 mV，表面负电性升高可归因于富含电子的柚皮苷分子的存在以及在水溶液中，β-CD 的羟基 (OH) 朝向表面。制造的水凝胶的孔隙率在 70-90% 范围内，在 14 天内，大约 47.0 ± 3.1% 的纯水凝胶和大约 56.4 ± 5.1 的水凝胶纳米复合材料被降解。 MTT测定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材料治疗中诱导伤口的闭合速度比对照组（未经治疗的伤口）更快。本研究的结果表明，所开发的生物活性伤口愈合 3D 结构由含有 Nar/β-CD 包合物纳米复合物的壳聚糖水凝胶组成，具有作为伤口敷料应用的有效材料的潜力。
京公网安备 11010802027423号