Role of Computational Modeling in the Design and Development of Nanotechnology-based Drug Delivery Systems

IF 16.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY
Elsevar Mikayilov, Nizami Zeynalov, D. Taghiyev, Shamil Taghiyev
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引用次数: 0

Abstract

Nanoparticle formulation development for drug delivery, a crucial aspect of nano-technology, encounters numerous challenges. These encompass selecting appropriate excipients, comprehending miscibility and solubility factors, ensuring efficient drug encapsulation and release, assessing stability, and facilitating drug transport in the bloodstream for accurate targeting and attachment. To address these intricate issues, a range of molecular computational models is utilized. These models include quantum mechanical simulations that handle the smallest particles and move through atomistic molecular dynamics for detailed molecular interactions, coarse-grained molecular dynamics (MD) for larger scale phenomena, and dissipative particle dynamics (DPD) for mesoscale modeling. Further scaling up, computational fluid dynamics (CFD) is used for fluidic behaviors, discrete element modeling for large particle systems, and both pharmacokinetic/pharmaco-dynamic (PK/PD) and physiologically based pharmacokinetic (PBPK) modeling for whole-body dynamics. These methodologies play a crucial role in elucidating the complex mechanisms involved in the development of nanoparticle formulations and are essential in the creation of varied organic and inorganic systems for drug delivery. This review primarily concentrates on these computational simulation models and their significance in the context of nanoparticle-based drug delivery systems.
计算建模在设计和开发基于纳米技术的给药系统中的作用
作为纳米技术的一个重要方面,用于给药的纳米颗粒配方开发面临着众多挑战。这些挑战包括选择适当的辅料、理解混溶性和溶解性因素、确保药物的有效封装和释放、评估稳定性以及促进药物在血液中的运输以实现准确的靶向和附着。为了解决这些错综复杂的问题,我们使用了一系列分子计算模型。这些模型包括处理最小粒子的量子力学模拟,以及用于详细分子相互作用的原子分子动力学、用于较大尺度现象的粗粒度分子动力学(MD)和用于中尺度建模的耗散粒子动力学(DPD)。进一步扩展后,计算流体动力学(CFD)用于流体行为,离散元建模用于大颗粒系统,药代动力学/药代动力学(PK/PD)和生理药代动力学(PBPK)建模用于全身动力学。这些方法在阐明纳米粒子制剂开发过程中涉及的复杂机制方面发挥着至关重要的作用,对于创建各种有机和无机给药系统也至关重要。本综述主要集中于这些计算模拟模型及其在基于纳米粒子的给药系统中的意义。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Accounts of Chemical Research
Accounts of Chemical Research 化学-化学综合
CiteScore
31.40
自引率
1.10%
发文量
312
审稿时长
2 months
期刊介绍: Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.
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