Institute of Computational Comparative Medicine, Kansas State University, Manhattan, KS, USA.
Nanotechnology Innovation Center of Kansas State, Kansas State University, Manhattan, KS, USA.
Wiley Interdiscip Rev Nanomed Nanobiotechnol. 2017 May;9(3). doi: 10.1002/wnan.1440. Epub 2016 Nov 8.
The understanding of nano-bio interactions is deemed essential in the design, application, and safe handling of nanomaterials. Proper characterization of the intrinsic physicochemical properties, including their size, surface charge, shape, and functionalization, is needed to consider the fate or impact of nanomaterials in biological and environmental systems. The characterizations of their interactions with surrounding chemical species are often hindered by the complexity of biological or environmental systems, and the drastically different surface physicochemical properties among a large population of nanomaterials. The complexity of these interactions is also due to the diverse ligands of different chemical properties present in most biomacromolecules, and multiple conformations they can assume at different conditions to minimize their conformational free energy. Often these interactions are collectively determined by multiple physical or chemical forces, including electrostatic forces, hydrogen bonding, and hydrophobic forces, and calls for multidimensional characterization strategies, both experimentally and computationally. Through these characterizations, the understanding of the roles surface physicochemical properties of nanomaterials and their surface interactions with biomacromolecules can play in their applications in biomedical and environmental fields can be obtained. To quantitatively decipher these physicochemical surface interactions, computational methods, including physical, statistical, and pharmacokinetic models, can be used for either analyses of large amounts of experimental characterization data, or theoretical prediction of the interactions, and consequent biological behavior in the body after administration. These computational methods include molecular dynamics simulation, structure-activity relationship models such as biological surface adsorption index, and physiologically-based pharmacokinetic models. WIREs Nanomed Nanobiotechnol 2017, 9:e1440. doi: 10.1002/wnan.1440 For further resources related to this article, please visit the WIREs website.
纳米 - 生物相互作用的理解被认为是设计、应用和安全处理纳米材料的关键。需要对固有物理化学性质进行适当的表征，包括其大小、表面电荷、形状和功能化，以考虑纳米材料在生物和环境系统中的命运或影响。它们与周围化学物质相互作用的特性通常受到生物或环境系统的复杂性以及大量纳米材料之间表面物理化学性质的巨大差异的阻碍。这些相互作用的复杂性还源于大多数生物大分子中存在的不同化学性质的不同配体，以及它们在不同条件下可以采取的多种构象，以最小化它们的构象自由能。通常，这些相互作用是由多种物理或化学力共同决定的，包括静电力、氢键和疏水力，并需要多维的表征策略，包括实验和计算。通过这些表征，可以了解纳米材料的表面物理化学性质及其与生物大分子的表面相互作用在生物医学和环境领域的应用中所起的作用。为了定量破译这些物理化学表面相互作用，可以使用计算方法，包括物理、统计和药代动力学模型，对大量实验表征数据进行分析，或者对相互作用进行理论预测，以及随后在给药后在体内的生物行为。这些计算方法包括分子动力学模拟、结构活性关系模型，如生物表面吸附指数，以及基于生理学的药代动力学模型。WIREs Nanomed Nanobiotechnol 2017, 9:e1440. doi: 10.1002/wnan.1440 如需获取本文相关资源，请访问 WIREs 网站。
