扭曲构象的I型BODITh光敏剂用于增强光动力治疗和fox01参与的细胞凋亡。

IF 9.1 1区材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Nano Letters Pub Date : 2025-05-12 DOI:10.1021/acs.nanolett.5c01663

Tian Zhang,Jiahong Li,Jinjun Shao,Xiaorui Wang,Peng Chen,Huili Ma,Lulu Qu,Xiaochen Dong

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引用次数: 0

摘要

在光动力治疗（PDT）中，开发低氧依赖的I型光敏剂是克服肿瘤缺氧和解决自由基扩散半径短的关键。本文设计了两种具有不同噻吩单位数的硼二噻唑甲基（BODITh）衍生物SBDP-1和SBDP-2，作为线粒体靶向I型光敏剂，具有显著的·OH生成。通过理论计算，SBDP-2中额外的噻吩单元诱导的扭转构象比SBDP-1具有更小的空穴和电子重叠积分，导致自旋轨道耦合（SOC）常数增加，单重态-三重态能隙减小（ΔEST），从而促进了系统间交叉（ISC）过程。此外，通过分子对接研究，SBDP-2 NPs可以通过疏水相互作用与miR-96结合，触发叉头盒蛋白O1 （FOXO1）参与通路，加速细胞凋亡。本研究提出了一种具有扭曲构象的新型I型光敏剂，用于有效的癌症PDT治疗肿瘤缺氧。

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Type I BODITh Photosensitizers with Twisted Conformation for Augmented Photodynamic Therapy and FOXO1-Involved Apoptosis.

Developing targeted type I photosensitizers with low oxygen-dependence is essential to overcome tumor hypoxia and address the short diffusion radius of free radicals in photodynamic therapy (PDT). Herein, two Boron dithiazolemethene (BODITh)-derivatives, SBDP-1 and SBDP-2 with different numbers of thiophene units, were designed as mitochondria-targeted type I photosensitizers with significant ·OH generation. Through theoretical calculations, the additional thiophene unit in SBDP-2 induced a torsional conformation with a smaller overlap integral of holes and electrons than SBDP-1, resulting in an increased spin-orbit coupling (SOC) constant with a decreased singlet-triplet energy gap (ΔEST), thereby promoting the intersystem crossing (ISC) process. Moreover, through a molecular docking study, SBDP-2 NPs could bind to miR-96 via hydrophobic interaction and trigger the forkhead box protein O1 (FOXO1) involved pathway to accelerate cell apoptosis. This work presented innovative type I photosensitizers with twisted conformation for efficient cancer PDT to conquer tumor hypoxia.

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来源期刊

Nano Letters 工程技术-材料科学：综合

CiteScore

16.80

自引率

2.80%

发文量

1182

审稿时长

1.4 months

期刊介绍： Nano Letters serves as a dynamic platform for promptly disseminating original results in fundamental, applied, and emerging research across all facets of nanoscience and nanotechnology. A pivotal criterion for inclusion within Nano Letters is the convergence of at least two different areas or disciplines, ensuring a rich interdisciplinary scope. The journal is dedicated to fostering exploration in diverse areas, including: - Experimental and theoretical findings on physical, chemical, and biological phenomena at the nanoscale - Synthesis, characterization, and processing of organic, inorganic, polymer, and hybrid nanomaterials through physical, chemical, and biological methodologies - Modeling and simulation of synthetic, assembly, and interaction processes - Realization of integrated nanostructures and nano-engineered devices exhibiting advanced performance - Applications of nanoscale materials in living and environmental systems Nano Letters is committed to advancing and showcasing groundbreaking research that intersects various domains, fostering innovation and collaboration in the ever-evolving field of nanoscience and nanotechnology.