Rhodamine-based turn-on fluorescent and colorimetric chemosensor for selective Pb2+ detection: insights from crystal structure, molecular docking, real sample analysis, and logic gate applications†

IF 2.7 3区 化学 Q2 CHEMISTRY, ANALYTICAL
Ram Kumar, Bholey Singh, Rita Kakkar, Avneesh Mittal and Balaram Pani
{"title":"Rhodamine-based turn-on fluorescent and colorimetric chemosensor for selective Pb2+ detection: insights from crystal structure, molecular docking, real sample analysis, and logic gate applications†","authors":"Ram Kumar, Bholey Singh, Rita Kakkar, Avneesh Mittal and Balaram Pani","doi":"10.1039/D5AY00482A","DOIUrl":null,"url":null,"abstract":"<p >Lead (Pb<small><sup>2+</sup></small>) contamination remains a critical environmental and public health concern, necessitating its effective detection methods. In this study, we report the design and synthesis of a novel rhodamine-based Schiff base chemosensor (<strong>L</strong>), which demonstrates high selectivity and sensitivity for Pb<small><sup>2+</sup></small> ions. The chemosensor exhibited distinct colorimetric and fluorescence responses, providing a practical and efficient approach for detecting Pb<small><sup>2+</sup></small> in environmental and biological samples. Upon interaction with Pb<small><sup>2+</sup></small> ions in acetonitrile, the sensor exhibited a distinct turn-on fluorescence response along with a noticeable colour change. The binding studies confirmed that sensor <strong>L</strong> bound to lead ions in a 1 : 1 ratio. This was determined using Job's plot and Benesi–Hildebrand (B–H) plot analyses, which also revealed a binding constant (<em>K</em><small><sub>a</sub></small>) of 0.954 × 10<small><sup>4</sup></small> that indicated strong and specific interaction between <strong>L</strong> and Pb<small><sup>2+</sup></small> ions. The limit of detection was found to be 3.77 nM for Pb<small><sup>2+</sup></small> ions, demonstrating the remarkable sensitivity of the sensor. DFT calculations confirmed the stability of <strong>L</strong>–Pb<small><sup>2+</sup></small> complex, where Pb<small><sup>2+</sup></small> was coordinated to three atoms of <strong>L</strong>. Molecular docking analyses of <strong>L</strong> with human DNA (5VBN) indicated a binding affinity of −5.7 kcal mol<small><sup>−1</sup></small>, highlighting its potential for DNA interactions and therapeutic use. The successful detection of Pb<small><sup>2+</sup></small> in real water samples, solid-state sensing experiments, and filter paper-based assays demonstrated the practical applications of the sensor, highlighting its effectiveness in environmental monitoring.</p>","PeriodicalId":64,"journal":{"name":"Analytical Methods","volume":" 23","pages":" 4812-4830"},"PeriodicalIF":2.7000,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Analytical Methods","FirstCategoryId":"92","ListUrlMain":"https://pubs.rsc.org/en/content/articlelanding/2025/ay/d5ay00482a","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, ANALYTICAL","Score":null,"Total":0}
引用次数: 0

Abstract

Lead (Pb2+) contamination remains a critical environmental and public health concern, necessitating its effective detection methods. In this study, we report the design and synthesis of a novel rhodamine-based Schiff base chemosensor (L), which demonstrates high selectivity and sensitivity for Pb2+ ions. The chemosensor exhibited distinct colorimetric and fluorescence responses, providing a practical and efficient approach for detecting Pb2+ in environmental and biological samples. Upon interaction with Pb2+ ions in acetonitrile, the sensor exhibited a distinct turn-on fluorescence response along with a noticeable colour change. The binding studies confirmed that sensor L bound to lead ions in a 1 : 1 ratio. This was determined using Job's plot and Benesi–Hildebrand (B–H) plot analyses, which also revealed a binding constant (Ka) of 0.954 × 104 that indicated strong and specific interaction between L and Pb2+ ions. The limit of detection was found to be 3.77 nM for Pb2+ ions, demonstrating the remarkable sensitivity of the sensor. DFT calculations confirmed the stability of L–Pb2+ complex, where Pb2+ was coordinated to three atoms of L. Molecular docking analyses of L with human DNA (5VBN) indicated a binding affinity of −5.7 kcal mol−1, highlighting its potential for DNA interactions and therapeutic use. The successful detection of Pb2+ in real water samples, solid-state sensing experiments, and filter paper-based assays demonstrated the practical applications of the sensor, highlighting its effectiveness in environmental monitoring.

Abstract Image

基于罗丹明的荧光和比色化学传感器,用于选择性Pb2+检测:从晶体结构,分子对接,实际样品分析和逻辑门应用的见解。
铅(Pb2+)污染仍然是一个严重的环境和公共卫生问题,需要有效的检测方法。在这项研究中,我们报道了一种新型罗丹明基希夫碱化学传感器(L)的设计和合成,它对Pb2+离子具有高选择性和灵敏度。该化学传感器表现出明显的比色和荧光响应,为环境和生物样品中Pb2+的检测提供了一种实用而有效的方法。在与乙腈中的Pb2+离子相互作用后,传感器显示出明显的开启荧光响应以及明显的颜色变化。结合研究证实传感器L与铅离子以1:1的比例结合。利用Job’s plot和Benesi-Hildebrand (B-H) plot分析确定了这一结果,结果还显示,L与Pb2+离子之间的结合常数(Ka)为0.954 × 104,表明L与Pb2+离子之间存在强而特异性的相互作用。该传感器对Pb2+离子的检测限为3.77 nM,具有良好的灵敏度。DFT计算证实了L-Pb2+复合物的稳定性,其中Pb2+与L的三个原子配位。L与人类DNA (5VBN)的分子对接分析表明,L的结合亲和力为-5.7 kcal mol-1,突出了其在DNA相互作用和治疗方面的潜力。通过对实际水样中Pb2+的成功检测、固体传感实验和滤纸检测,证明了该传感器的实际应用,突出了其在环境监测中的有效性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 求助全文
来源期刊
Analytical Methods
Analytical Methods CHEMISTRY, ANALYTICAL-FOOD SCIENCE & TECHNOLOGY
CiteScore
5.10
自引率
3.20%
发文量
569
审稿时长
1.8 months
期刊介绍: Early applied demonstrations of new analytical methods with clear societal impact
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信