Engineering Pt Single-Atom Doped SeS₂/Ti₃CNT_x 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)/Ti_3<

SUBMITTER: Selvam SP 

PROVIDER: S-EPMC12716220 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature