Jiangsu Provincial Key Laboratory of Coastal Wetland Bioresources, School of Pharmacy, Yancheng Teachers University, Yancheng 224000, PR China; Nanjing University of Technology, Nanjing 210000, PR China.
Jiangsu Provincial Key Laboratory of Coastal Wetland Bioresources, School of Pharmacy, Yancheng Teachers University, Yancheng 224000, PR China; Nanjing University of Technology, Nanjing 210000, PR China.
Int J Pharm. 2022 Mar 5;615:121473. doi: 10.1016/j.ijpharm.2022.121473. Epub 2022 Jan 21.
Nanoemulsion (NE) is a dosage form widely used in pharmaceutical, food, agrochemical, cosmetics, and personal care industries. NE systems are usually formulated through trial and error via numerous semi-empirical experiments. Moreover, the complex interaction mechanisms between the formulation surfactant and cosurfactant are difficult to understand. Dissipative particle dynamics (DPD) may be helpful in solving these formulation problems. Silibinin is a flavonolignan isolated from milk thistle, which has demonstrated antioxidant and antimicrobial effects. For this project, silibinin-loaded nanoemulsion (SBNE) was formulated by DPD, including surfactant and cosurfactant screening, pseudo-ternary phase construction, and SBNE characterization, all of which were verified by experimentation. Most importantly, this work shows that DPD can be adopted to explore the synergetic mechanisms between the surfactant and cosurfactant, including emulsification efficiency, distance, angle, arrangement, and order parameter. Additional verification experiments on the antioxidant and antimicrobial applications of simulation-designed SBNE were also carried out and confirmed DPD-predicted results. As such, predicting NE formulation by DPD has been proven to be feasible. For SBNE, the addition of PEG400 cosurfactant stretches the Cremophor RH40 surfactant molecules and assists in a more orderly arrangement. An enhanced interfacial thickness in SBNE could be attributed to the stretched hydrophilic head group and the decreased angle between the molecular axis and interface normal. These DPD and experimentally-verified results indicated that a proper cosurfactant will enhance the interfacial thickness, decrease the consumption of surfactant, and benefit NE formation. This new computationally applied knowledge should facilitate optimizing, designing, and understanding NE formulation more rationally and scientifically.
纳米乳（NE）是一种在制药、食品、农化、化妆品和个人护理行业广泛应用的剂型。NE 系统通常通过大量半经验实验进行反复试验和错误来进行配方。此外，配方表面活性剂和助表面活性剂之间的复杂相互作用机制难以理解。耗散粒子动力学（DPD）可能有助于解决这些配方问题。水飞蓟素是从奶蓟中分离出来的一种黄酮木脂素，具有抗氧化和抗菌作用。在这个项目中，通过 DPD 制备了水飞蓟素负载的纳米乳（SBNE），包括表面活性剂和助表面活性剂的筛选、伪三元相构建和 SBNE 的特性，所有这些都通过实验进行了验证。最重要的是，这项工作表明 DPD 可以用于探索表面活性剂和助表面活性剂之间的协同作用机制，包括乳化效率、距离、角度、排列和序参数。还对模拟设计的 SBNE 的抗氧化和抗菌应用进行了额外的验证实验，并证实了 DPD 预测的结果。因此，通过 DPD 预测 NE 配方是可行的。对于 SBNE，PEG400 助表面活性剂的添加拉伸了 Cremophor RH40 表面活性剂分子，并有助于更有序的排列。SBNE 中增强的界面厚度可能归因于拉伸的亲水头基团和分子轴与界面法向之间的角度减小。这些 DPD 和实验验证的结果表明，适当的助表面活性剂将增加界面厚度，减少表面活性剂的消耗，并有利于 NE 的形成。这种新的计算应用知识应该有助于更合理和科学地优化、设计和理解 NE 配方。
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