Shukla Shubhangi, Jakowski Jacek, Kadian Sachin, Narayan Roger J
Joint Department of Biomedical Engineering, North Carolina State University, Raleigh, NC 27695-7907, United States.
Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN, United States.
Comput Struct Biotechnol J. 2023 Aug 16;21:4149-4158. doi: 10.1016/j.csbj.2023.08.010. eCollection 2023.
Functionalized nanotubes (NTs), nanosheets, nanorods, and porous organometallic scaffolds are potential in vivo carriers for cancer therapeutics. Precise delivery through these agents depends on factors like hydrophobicity, payload capacity, bulk/surface adsorption, orientation of molecules inside the host matrix, bonding, and nonbonding interactions. Herein, we summarize advances in simulation techniques, which are extremely valuable in initial geometry optimization and evaluation of the loading and unloading behavior of encapsulated drug molecules. Computational methods broadly involve the use of quantum and classical mechanics for studying the behavior of molecular properties. Combining theoretical processes with experimental techniques, such as X-ray crystallography, NMR spectroscopy, and bioassays, can provide a more comprehensive understanding of the structure and function of biological molecules. This integrated approach has led to numerous breakthroughs in drug discovery, enzyme design, and the study of complex biological processes. This short review provides an overview of results and challenges described from erstwhile investigations on the molecular interaction of anticancer drugs with nanocarriers of different aspect ratios.
功能化纳米管（NTs）、纳米片、纳米棒和多孔有机金属支架是癌症治疗中潜在的体内载体。通过这些载体进行精确递送取决于诸如疏水性、载药量、本体/表面吸附、主体基质内分子的取向、键合和非键合相互作用等因素。在此，我们总结了模拟技术的进展，这些技术在初始几何结构优化以及评估包封药物分子的加载和卸载行为方面极具价值。计算方法广泛涉及使用量子力学和经典力学来研究分子性质的行为。将理论过程与实验技术（如X射线晶体学、核磁共振光谱和生物测定）相结合，可以更全面地了解生物分子的结构和功能。这种综合方法在药物发现、酶设计以及复杂生物过程的研究中带来了众多突破。这篇简短的综述概述了以往关于抗癌药物与不同纵横比纳米载体分子相互作用研究中所描述的结果和挑战。
