ORIGINAL RESEARCH article
Front. Chem.
Sec. Theoretical and Computational Chemistry
Volume 13 - 2025 | doi: 10.3389/fchem.2025.1665073
Investigating the Heavy Metal (Hg, Cd, Pb, Cr, As) Binding Affinity and Sensing Capability of 2-((2-(hydroxymethyl)quinolin-8-yl)oxy)-N- (quinolin-8-yl)acetamide
Provisionally accepted
- 1Xiangnan University, Chenzhou, China
- 2Municipal Center for Food and Drug Control, Chenzhou, China
- 3University of South China, Hengyang, China
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Addressing severe environmental and health threats posed by mercury, cadmium, lead, chromium, and arsenic ("five toxic" heavy metals), this study employs density functional theory (DFT) calculations and molecular simulations to investigate the capture and detection mechanisms of the dual-fluorescent probe 2-((2-(hydroxymethyl)quinolin-8-yl)oxy)-N-(quinolin-8-yl)acetamide in both water solvent and dimethyl sulfoxide (DMSO). Key findings indicate that the probe forms highly stable, planar complexes with arsenic, lead, and chromium, exhibiting significant red-shifts in UV absorption bands and enhanced fluorescence intensity – strongest for arsenic in water solvent, while arsenic/chromium complexes show markedly increased fluorescence in DMSO. This work demonstrates the probe's selective recognition of As, Pb, and Cr, with solvent polarity modulating detection signals, providing a novel theoretical framework for monitoring and remediating heavy metal pollution.
Keywords: "five toxic" heavy metal, Density Functional Theory, 2-((2-(hydroxymethyl)quinolin-8-yl)oxy)-N-(quinolin-8-yl)acetamide, molecular simulation, Solvent systems
Received: 15 Jul 2025; Accepted: 25 Aug 2025.
Copyright: © 2025 Li, Jing, He, Kong, Lan and Wang. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence:
Wenbo Lan, Xiangnan University, Chenzhou, China
Xiaofeng Wang, Xiangnan University, Chenzhou, China
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