Engineering Pt Single-Atom Doped SeS2/Ti3CNTx MXene with Molecularly Imprinted Polymer for Precision Pancreatic Cancer Diagnostics: DFT and Molecular Dynamics Perspectives.

Abstract

Cyclophilin-B (CypB) is overexpressed in pancreatic cancer, thus, the potential screening of CypB in biofluids and tissue samples may boost the identification of early-stage pancreatic cancer. A novel strategy of CypB detection utilizing the molecularly imprinted polymer platform, comprising higher binding affinity exhibiting cavities against the CypB protein was developed. Specifically, a nanocatalyst consisting of Pt single atom (Pt_sa)-doped selenium disulfide (SeS₂)/Ti₃CNT_x MXene nanocomposite is designed. The sluggish diffusion of Pt_sa caused by the highest migration energy barrier of 6.39 eV unveils exceptionally high stability (2.89 ×10⁸⁸ d (300 K) and 1.053 × 10²⁴ d (750 K)) with (SeS₂)/Ti₃CNT_x surface. The Pt_sa boosted charge transfer kinetics paves the improved performance of the CypB sensor, while SeS₂/Ti₃CNT_x supports the stable current density overall. The system establishes a dynamic linear range from 0.12 to 250 nm of CypB detection which correlates with the physiological existence of the CypB in human biofluids and tissues and the excellent detection limit of 80 pm. The liquid chromatography integrated mass spectrometer investigation warranted the significant enhancement of CypB associates with the progression of pancreatic cancer.