2026-10-12T10:09:54Z https://api.figshare.com/v2/oai

oai:figshare.com:article/34029934 2026-09-30T05:11:50Z category_1 category_4 category_146 category_12 category_21 category_873 category_734 portal_63 item_type_6 month_year_09_2026

ESIPT-Modulated Supramolecular Host–Guest System with Single-Crystal Structural Insights for Selective Multichannel Heavy-Metal Ion Detection and as a Potential AnCE Inhibitor Aakash Venkatesan (25141708) Baru Venkata Naga Sahithi (25141711) Aatika Nizam (12099395) Vasantha Veerappa Lakshmaiah (11197835) Biophysics Biochemistry Space Science Cell Biology Biotechnology Chemical Sciences not elsewhere classified Biological Sciences not elsewhere classified water sample analysis state test kits sem – edx ray diffraction analysis prospective biochemical modulation molecular docking studies enabling sensitive modulation distinct color outputs benesi – hildebrand different sensing conditions hydroxybenzylidene )- 2 crystal structural insights metal ion sensing metal ion detection selective multichannel heavy fhmb_cd </ b fhmb </ b 1 </ sup 2 +</ sup potential ance inhibitor metal sensing multichannel heavy n </ e </ potential angiotensin differential detection crystal x work presents supramolecular reorganization practical applicability induced coordination h nmr exhibits excitation converting enzyme biomedical applications binding stoichiometry bindfit analyses aqueous media >′-( 5 A multifunctional supramolecular host–guest system based on an ESIPT-active Schiff base ligand (<i>E</i>)-<i>N</i>′-(5-bromo-2-hydroxybenzylidene)-2-fluorobenzohydrazide monohydrate (<b>FHMB</b>) has been designed and confirmed through single-crystal X-ray diffraction analysis for multichannel heavy-metal ion sensing and explored as a potential angiotensin-converting enzyme (AnCE) inhibitor. <b>FHMB</b> exhibits excitation-dependent dual emission arising from keto–enol tautomerism, enabling sensitive modulation of fluorescence through excited-state intramolecular proton transfer regulation. Complexation with Zn²⁺, Cd²⁺, and Pb²⁺ ions induces distinct turn-on fluorescence responses, characterized by distinct color outputs, allowing for simultaneous and differential detection in aqueous media. In contrast, FHMB exhibits exceptional selectivity toward Zr⁴⁺, producing a pronounced ratiometric fluorescence response under different sensing conditions. Binding stoichiometry and thermodynamics were elucidated using Job’s plot, Benesi–Hildebrand, and BindFit analyses, while ¹H NMR, SEM–EDX, and elemental mapping confirmed metal-induced coordination and supramolecular reorganization. Practical applicability is validated through solid-state test kits, real-water sample analysis, plant-based Zn²⁺ imaging, and pharmaceutical zinc tablet detection. Furthermore, molecular docking studies against Drosophila and human AnCE reveal favorable binding interactions, particularly for the <b>FHMB_Cd</b> complex, indicating promising inhibitory potential. Collectively, this work presents a dual-functional supramolecular platform integrating environmental heavy-metal sensing with prospective biochemical modulation, highlighting its relevance for analytical, environmental, and biomedical applications. 2026-09-30T00:00:00Z Text Journal contribution 10.1021/acs.inorgchem.6c02950.s001 https://figshare.com/articles/journal_contribution/ESIPT-Modulated_Supramolecular_Host_Guest_System_with_Single-Crystal_Structural_Insights_for_Selective_Multichannel_Heavy-Metal_Ion_Detection_and_as_a_Potential_AnCE_Inhibitor/34029934 CC BY-NC 4.0