Institute of Functional Nano & Soft Materials and Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, PR China.
Curr Med Chem. 2010;17(36):4482-91. doi: 10.2174/092986710794182935.
The field of drug delivery is advancing rapidly. By controlling the precise level and/or location of a given drug in the body, side effects are reduced, doses are lowered, and new therapies are possible. Nonetheless, substantial challenges remain for delivering specific drugs into specific cells. Computational methods to predict the binding and dynamics between drug molecule and its carrier are increasingly desirable to minimize the investment in drug design and development. Significant progress in computational simulation is making it possible to understand the mechanism of drug delivery. This review summarizes the computational methods and progress of four categories of drug delivery systems: dendrimers, polymer micelle, liposome and carbon nanotubes. Computational simulations are particularly valuable in designing better drug carriers and addressing issues that are difficult to be explored by laboratory experiments, such as diffusion, dynamics, etc.
药物输送领域正在迅速发展。通过控制体内特定药物的精确水平和/或位置，可以减少副作用、降低剂量，并有可能实现新的治疗方法。尽管如此，将特定药物递送到特定细胞仍然存在巨大挑战。计算方法可用于预测药物分子与其载体之间的结合和动力学，从而尽可能减少药物设计和开发的投资，这是非常可取的。计算模拟的显著进展使得理解药物输送的机制成为可能。本文综述了四类药物输送系统：树枝状大分子、聚合物胶束、脂质体和碳纳米管的计算方法和进展。计算模拟在设计更好的药物载体和解决实验室实验难以探索的问题（如扩散、动力学等）方面特别有价值。
