Construction of PANoptosis-Inhibiting Carbonized Polymer Dots via Machine Learning Potential for Mitigating Chemodrug-Induced Nephrotoxicity.

ABSTRACT: Chemotherapy-induced nephrotoxicity, particularly acute kidney injury (AKI), is a severe complication that is driven by multiple regulated cell death (RCD) pathways. However, current nephroprotective strategies predominantly focus on apoptosis inhibition by relieving oxidative stress. PANoptosis is a newly discovered form of RCD pathway incorporating key features of pyroptosis, apoptosis, and necroptosis, providing a potential target for synergistic multi-mechanistic nephroprotection. Herein, the enhanced sampling method is introduced for molecular dynamics based on trained machine learning force fields to guide the construction of bioactive carbonized polymer dots (Lu-CDs) with specific pharmacophoric moieties of the flavonoid compound. Unlike conventional carbonized polymer dots with sol

SUBMITTER: Liu X 

PROVIDER: S-EPMC12948267 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature