一个由分子动力学模拟引导的自组装纳米医学工程设计，用于光动力和缺氧引导治疗。
An Engineered Design of Self-Assembly Nanomedicine Guided by Molecular Dynamic Simulation for Photodynamic and Hypoxia-Directed Therapy.
发表日期：2023 Feb 27
作者：
Yu Wang, Haotian Zhang, Jianwei Wang, Guping Tang, Hongzhen Bai
来源：
MOLECULAR PHARMACEUTICS
摘要：
为了克服肿瘤治疗中的低氧屏障，我们合成了一种紫杉醇的低氧活化前药（DTX-PNB），并将其自组装与吲哚菁绿（ICG）结合，形成组合纳米药物ISDNN。通过分子动力学模拟的指导，可以准确控制ISDNN的构建，实现均匀尺寸分布和高达90％的药物载荷。在低氧肿瘤环境中，ISDNN发挥ICG介导的光动力治疗作用，并加剧低氧状况以促进DTX-PNB激活进行化疗，从而提高抗肿瘤效果。
To overcome the hypoxia barrier in tumor therapy, a hypoxia-activated prodrug of docetaxel (DTX-PNB) was synthesized and self-assembled with indocyanine green (ICG), forming a combination nanomedicine ISDNN. With the guidance of molecular dynamic simulation, the ISDNN construction could be accurately controlled, achieving uniform size distribution and high drug loading up to 90%. Within the hypoxic tumor environment, ISDNN exerted ICG-mediated photodynamic therapy and aggravated hypoxia to boost DTX-PNB activation for chemotherapy, enabling enhanced antitumor efficacy.