优化伏立康唑负载热响应水凝胶:在硅工具和离体研究。

IF 2.4 4区 医学 Q3 CHEMISTRY, MEDICINAL
Shama Parveen, Jasveer Kaur, Om Silakari, Bharti Sapra
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引用次数: 0

摘要

目的:制备伏立康唑热敏水凝胶,并对其性能进行评价。方法:选择波洛沙姆407和PEG 400作为伏立康唑热反应水凝胶的硅晶片组分。利用Biovia Material Studio 2022软件计算聚能密度(CED)和溶解度参数(SP),预测聚合物-聚合物混相和药物-聚合物混相。采用不同的评价技术选择最佳配方。对优化后的制剂进行了体外抗白色念珠菌活性测定,以验证所制制剂的有效性。结果:波洛沙姆含量为15%的水凝胶胶凝时间为92.67±3.51 s,胶凝温度为36.67℃,涂胶性为13.00±0.02 cm2。泊洛沙姆407、PEG 400和伏立康唑的CED值分别为3.23 × 10-8、3.21 × 10-8和4.84 × 10-8,而泊洛沙姆407与PEG 400合用的CED值为3.85 × 10-8,比例为9:1时,泊洛沙姆407与PEG 400的混溶性最佳,比例为3.81 × 10-8。根据伏立康唑的无溶剂能(-48.343 kJ/mol),选择乙醇作为溶剂体系。优化后的配方缓释36 h,抗菌效果良好。结论:利用Biovia Material Studio 2022开发了伏立康唑热响应水凝胶,将计算预测和分子动力学模拟相结合,简化了聚合物和溶剂的选择。这种方法最大限度地减少了反复试验,实现了有效的配方,同时增强了对聚合物和药物-聚合物相互作用的理解。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Optimizing voriconazole-loaded thermoresponsive hydrogel: in silico tools and ex vivo studies.

Objective: The present study aims to develop and evaluate the voriconazole-loaded thermoresponsive hydrogel using in silico tools.

Methods: Poloxamer 407 and PEG 400 were selected as the components from in silico studies for thermoresponsive hydrogel of voriconazole. The cohesive energy density (CED) and solubility parameters (SP) were calculated using Biovia Material Studio 2022 software to predict the polymer-polymer miscibility and drug-polymer miscibility. Different evaluation techniques used to select the optimized formulation. The in vitro antimicrobial activity against Candida albicans was determined for the optimized formulation to illustrate the efficacy of the developed formulation.

Results: Hydrogel containing 15% poloxamer exhibited gelation time of 92.67 ± 3.51 s, and gelation temperature of 36.67 °C with good spreadability of 13.00 ± 0.02 cm2. CED values for poloxamer 407, PEG 400, and Voriconazole individually were found to be 3.23 × 10-8, 3.21 × 10-8, 4.84 × 10-8, respectively, whereas in the combination of poloxamer 407 and PEG 400 was found to 3.85 × 10-8 and in ratio 9:1 was found to be 3.81 × 10-8 indicated the best miscibility between poloxamer 407 and PEG 400 in 9:1 ratio. Based on solvation-free energy of voriconazole (-48.343 kJ/mol) ethanol was selected as the solvent system. Optimized formulation showed the sustained release over the 36 h and good antimicrobial effect.

Conclusion: A thermoresponsive hydrogel of voriconazole was developed using Biovia Material Studio 2022, integrating computational predictions and molecular dynamics simulations to streamline polymer and solvent selection. This approach minimized trial-and-error experiments, enabling efficient formulation while enhancing understanding of polymer-polymer and drug-polymer interactions.

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来源期刊
CiteScore
6.80
自引率
0.00%
发文量
82
审稿时长
4.5 months
期刊介绍: The aim of Drug Development and Industrial Pharmacy is to publish novel, original, peer-reviewed research manuscripts within relevant topics and research methods related to pharmaceutical research and development, and industrial pharmacy. Research papers must be hypothesis driven and emphasize innovative breakthrough topics in pharmaceutics and drug delivery. The journal will also consider timely critical review papers.
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