Center for X-Ray and Determination of Structure of Matter, Zewail City of Science and Technology, Giza, Egypt.
Faculty of Pharmacy and Biotechnology, German University in Cairo, Cairo, Egypt.
Nanotoxicology. 2021 Feb;15(1):66-95. doi: 10.1080/17435390.2020.1842537. Epub 2020 Dec 7.
The high frequency of using engineered nanoparticles in various medical applications entails a deep understanding of their interaction with biological macromolecules. Molecular docking simulation is now widely used to study the binding of different types of nanoparticles with proteins and nucleic acids. This helps not only in understanding the mechanism of their biological action but also in predicting any potential toxicity. In this review, the computational techniques used in studying the nanoparticles interaction with biological macromolecules are covered. Then, a comprehensive overview of the docking studies performed on various types of nanoparticles will be offered. The implication of these predicted interactions in the biological activity and/or toxicity is also discussed for each type of nanoparticles.
在各种医学应用中高频使用工程纳米粒子，需要深入了解它们与生物大分子的相互作用。分子对接模拟现在广泛用于研究不同类型的纳米粒子与蛋白质和核酸的结合。这不仅有助于理解它们的生物作用机制，还有助于预测任何潜在的毒性。在这篇综述中，涵盖了研究纳米粒子与生物大分子相互作用时使用的计算技术。然后，将提供关于各种类型的纳米粒子进行的对接研究的全面概述。还讨论了这些预测的相互作用对每种类型的纳米粒子的生物活性和/或毒性的影响。
