文献类型：期刊文献

英文题名：Computationally optimized molecularly imprinted electrochemical sensor based on biomass-derived biochar for paclobutrazol analysis in Radix Angelicae Sinensis

作者：Wang, Xin[1,2];Liu, Xuxia[1];Jin, Pen[2];Zhou, Delai[1];Lu, Guodi[1];Hou, Jia[1];Shao, Shijun[3];Xu, Jian[3];Yang, Fude[1]

第一作者：Wang, Xin;王馨;王鑫;王昕;王欣

通信作者：Yang, FD[1]

机构：[1]Gansu Univ Tradit Chinese Med, Coll Pharm, Lanzhou 730000, Peoples R China;[2]Northwest Minzu Univ, Coll Chem Engn, Lanzhou 730000, Peoples R China;[3]Chinese Acad Sci, Lanzhou Inst Chem Phys, Res Ctr Nat Med & Chem Metrol, Lanzhou 730000, Peoples R China

第一机构：甘肃中医药大学药学院（西北中藏药协同创新中心办公室）

通信机构：[1]corresponding author), Gansu Univ Tradit Chinese Med, Coll Pharm, Lanzhou 730000, Peoples R China.|[1073501e14fb35863569f]甘肃中医药大学药学院（西北中藏药协同创新中心办公室）;[10735]甘肃中医药大学;

年份：2026

外文期刊名：RSC ADVANCES

收录：;EI(收录号：20262721046242);Scopus(收录号：2-s2.0-105043761745);WOS:【SCI-EXPANDED(收录号:WOS:001815422500001)】；

基金：This research was funded by Fundamental Research Funds for the Central Universities (No. 31920260090); Key Laboratory of Quality Control for Chinese Herbal Medicines and Sliced Herbs, National Medical Products Administration (2024GSMPA-KL/5); Gansu Higher Education Institutions Industry Support Program (2021CYZC-40); Lanzhou City Talent Innovation and Entrepreneurship Project (2023-RC-9); 2025 Gansu Provincial Drug Regulatory Science Research Project (2025GSMPA072); List of Lanzhou City Youth Science and Technology Talent Innovation Projects (No. 2025-QN-196); Gansu Key Research and Development Program (Grant No. 25YFFA032).

语种：英文

外文关键词：Agriculture - Carbon - Chemical detection - Computation theory - Density functional theory - Plants (botany) - Porous materials

摘要：Paclobutrazol (PBZ) is widely used in agriculture, but its residues in medicinal herbs may compromise product safety and quality. In this work, a molecularly imprinted electrochemical sensor was developed for the determination of PBZ in Radix Angelicae Sinensis. The sensor integrates Angelica stalk-derived biochar as a sustainable porous carbon substrate with a molecularly imprinted layer rationally designed through a combined computational approach. Density functional theory (DFT) calculations (Dmol3 module) were employed to screen the optimal functional monomer (o-phenylenediamine), and Forcite molecular dynamics simulations were further applied to determine the ideal template-to-monomer ratio, ensuring high-affinity recognition cavity formation. A deep eutectic solvent was introduced as a green eluent for template removal. Under optimized conditions, the MIP/ASB/GCE sensor exhibited a linear response from 50 to 450 nM, with an LOD of 11.49 nM and an LOQ of 38.30 nM. The sensor showed acceptable selectivity, reproducibility, repeatability, and storage stability.Recovery tests in spiked Radix Angelicae Sinensis samples gave recoveries of 105.80-109.30%. These results indicate that the proposed sensor is applicable for PBZ monitoring in complex herbal matrices and that the integration of biomass-derived carbon, molecular simulation-assisted imprinting, and green elution chemistry provides a useful strategy for MIP-based electrochemical sensing.