Small molecular inhibitors of NRF2 (physicochemical-, spectral-, pharmacological properties) and their binding to KEAP1 (docking studies)

Official supporting information document associated with the manuscript entitled "Pharmacological targeting of nuclear factor (erythroid-derived 2)-like 2 (NRF2) to improve the efficacy of oncological photodynamic therapy" that was submitted to Biochemical Pharmacology. The supporting document contains information on small-molecular inhibitors of NRF2 (physicochemical properties, spectral data, toxicity, posology). Furthermore, the supporting documents contains methodological details related to the computational chemical analyses (molecular dynamics and simulations) performed on the inhibitors and their interaction with KEAP1, a cellular redox sensor.

本官方支持信息文档关联于投稿至《Biochemical Pharmacology》（《生物化学药理学》）、题为《通过靶向核因子（红细胞衍生2样2）(NRF2)提升肿瘤光动力治疗疗效》的研究手稿。该支持文档收录了针对NRF2的小分子抑制剂的相关信息，包括其理化性质、光谱数据、毒性及给药剂量方案。此外，该文档还详述了针对此类抑制剂及其与细胞氧化还原传感器KEAP1相互作用所开展的计算化学分析（分子动力学与模拟实验）的方法学细节。