Chalcone derived bis-organosilane and its magnetic nanoparticles: Unveiling precision in selective Cu(II) ion detection and elucidating biocompatibility.

The escalating concern regarding the adverse effects of metal ion toxicity on both human health and environmental ecosystems necessitates the development of efficient detection methodologies. This study presents a focused investigation on the selective and sensitive detection of Cu(II) ions employing hybrid magnetic nanoparticles derived from chalcone-based bis-organosilane. These nanoparticles exhibit a notably low detection limit in the nano-scale range, rendering the sensor highly sensitive to Copper(II) ion detection while maintaining robust anti-interference capabilities, even in the presence of diverse metal ions. Real sample analysis confirms the sensor's efficacy in detecting Cu(II) ions below WHO-prescribed levels. Computational analyses reveal molecular interactions and biological activities, including potent antibacterial and antioxidant properties, suggesting promising applications. Furthermore, the biological effectiveness of chalcone-derived bis-organosilane is investigated, unveiling notable antibacterial efficacy and also exhibiting potential as a scavenger of free radicals, indicating promising applications in both antibacterial and antioxidant domains.

A 'click' based fluorescent probe mimicking the IMPLICATION logic gate for Cu(II) and Pb(II) sensing: DFT and molecular docking studies.

'Click' derived 1,2,3-triazole appended scaffolds are intriguing candidates for selective metal ion recognition because of their stereospecificity and efficiency. The presented report uses the 'click' approach to introduce a glyoxal bis-(2-hydroxyanil)-based chemosensor probe (GT) via the CuAAC pathway, which can selectively detect Cu(II) and Pb(II) ions, both of which are among the most hazardous and perturbing environmental pollutants. NMR spectroscopy, IR spectroscopy, and mass spectrometry (LCMS) were used to successfully characterize the synthesized probe. The discerning recognition behaviour of the probe for Cu(II) and Pb(II) ions was established through a chemosensing investigation using fluorescence and UV-vis spectroscopy, wherein the fluorescence spectral analysis demonstrated the probe to mimic the IMPLICATION logic gate. Furthermore, the metal-ligand interaction was also validated by 1H NMR and IR spectroscopy of the synthesized GT-metal complex, and UV-vis spectroscopy was also employed to analyze the effect of time and temperature on the capacity of the probe to bind with Cu(II) and Pb(II) ions. Furthermore, the sensor's atherosclerosis-inhibition potential was investigated in silico utilizing docking analysis with tribbles-1 protein, and a density functional theory (DFT) study enhanced the understanding of its structure using the B3LYP functional and the 6311G++(d,p) basis set.

Unveiling the ion sensing capabailities of 'click' derived chalcone-tailored 1,2,3-triazolic isomers for Pb(ii) and Cu(ii) ions: DFT analysis.

In this study, two novel chalcone-derived 1,2,3-triazole-appended positional isomers (probe 6 and probe 9) were synthesized via the 'CuAAC' (Cu(i) - catalysed alkyne azide cycloaddition) methodology for the purpose of metal ion detection. The synthesized probes underwent characterization utilizing standard spectroscopic methodologies including FTIR, NMR (1H and 13C), and mass spectrometry. Subsequently, the sensing capabilities of these probes were explored using UV-Vis and fluorescence spectroscopy, wherein their selective recognition potential was established for Pb(ii) and Cu(ii), both of which can pose serious health hazards when prevalent in the environment above permissible limits. Both the probes exhibited fairly low limits of detection (LoD), determined as 5.69 µM and 6.55 µM in the case of probe 6 for Pb(ii) and Cu(ii) respectively; whereas the probe 9 exhibited an LoD of 5.06 µM and 7.52 µM for Pb(ii) and Cu(ii), respectively. The job's plot for the probe demonstrates the formation of a 1 : 1 complex between the metal and ligand. Furthermore, the interaction of the free probes with the metal ions in the metal-ligand complex was elucidated through 1H NMR analysis and validated theoretically using Density Functional Theory (DFT) simulations with the B3LYP/6-311G++(d,p) and B3LYP/LANL2DZ basis sets for geometry optimization of the probes and their corresponding metal complexes. These findings offer a reliable approach to Cu(ii) and Pb(ii) ion detection and can be further used for the potential applications in environmental monitoring and analytical chemistry.

Schiff baseAlkyne precursor for1,2,3-Triazole functionalized organosiliconas a PotentialSensor for Zn(II)andAntioxidantActivity.

Schiff base linked1,2,3-triazole silane5has been synthesized through the Schiff base terminated alkyne with azido via click chemistry,the compound4 structure elucidated through X-ray crystallography, and the compound5 is well characterized through different techniques such asFT-IR, 1H and 13C NMR and Mass spectrometry. UV-visible sensing studies of synthesized compounds4 and5 have been performed, and both are efficient in detectingZn(II) ion, but compound 5 has imparted a higher mode of attraction to Zn(II) with limit of detection (LOD) value (1.4 x 10-6M) wherethe compound 4 is calculated to be (1.25 x 10-5M). By Job's method, the stoichiometric ratio of compound5 and Zn(II) iscalculated to bea 1:1 ratio. The complex of compound 5 with Zn(II) was prepared. A radical and oxidative species are responsible for the deteriorating of stabilized molecules. The synthesized compound 5hasantioxidant propertiesthat can potentially scavenge 2,2-diphenyl-1-picrylhydrazyl (DPPH) radicals. Further to verify the mode of binding interaction between compound 5andZn(II), computational Density functional theory (DFT) study was evaluated.

Clicking in harmony: exploring the bio-orthogonal overlap in click chemistry.

In the quest to scrutinize and modify biological systems, the global research community has continued to explore bio-orthogonal click reactions, a set of reactions exclusively targeting non-native molecules within biological systems. These methodologies have brought about a paradigm shift, demonstrating the feasibility of artificial chemical reactions occurring on cellular surfaces, in the cell cytosol, or within the body - an accomplishment challenging to achieve with the majority of conventional chemical reactions. This review delves into the principles of bio-orthogonal click chemistry, contrasting metal-catalyzed and metal-free reactions of bio-orthogonal nature. It comprehensively explores mechanistic details and applications, highlighting the versatility and potential of this methodology in diverse scientific contexts, from cell labelling to biosensing and polymer synthesis. Researchers globally continue to advance this powerful tool for precise and selective manipulation of biomolecules in complex biological systems.

A piperazine- modified Schiff base sensor for highly selective detection of Zr (IV) ions: unveiling its antioxidant potential and regulatory effects on Zea mays growth.

Piperazine functionalized Schiff bases 4(a-c) were synthesized by a condensation reaction which were thoroughly characterized by using various spectroscopic techniques like 1H NMR, 13C NMR, IR and mass spectrometry. X-ray crystallography was used to analyse synthesized compound 4b. The sensing capability of 4b was investigated towards the tetravalent form of the zirconium ion among other metal ions. The limit of detection and the association constant, were calculated to be 56.4 × 10-8 M and 5.36 × 105 M-1 respectively. The inclusion of additional metal ions had no effect on the selectivity of sensor 4b. The binding mechanism was clarified using 1HNMR spectroscopy, which was further verified computationally, using DFT. Also, the seed germination experiments were performed and effect of compound 4b was analyzed on the seedlings of Zea Mays. An investigation into molecular docking study using (5HQX) protein revealed that it had inhibitory effects on cytokinin oxidase. The protein and ligand effectively associate, as indicated by the lower binding energy of -9.69 kcal/mol. Therefore, compound 4b can act as a good, powerful inhibitor against cytokinin oxidase.

COVID-19 Virus Structural Details: Optical and Electrochemical Detection.

The increasing viral species have ruined people's health and the world's economy. Therefore, it is urgent to design bio-responsive materials to provide a vast platform for detecting a different family's passive or active virus. One can design a reactive functional unit for that moiety based on the particular bio-active moieties in viruses. Nanomaterials as optical and electrochemical biosensors have enabled better tools and devices to develop rapid virus detection. Various material science platforms are available for real-time monitoring and detecting COVID-19 and other viral loads. In this review, we discuss the recent advances of nanomaterials in developing the tools for optical and electrochemical sensing COVID-19. In addition, nanomaterials used to detect other human viruses have been studied, providing insights for developing COVID-19 sensing materials. The basic strategies for nanomaterials develop as virus sensors, fabrications, and detection performances are studied. Moreover, the new methods to enhance the virus sensing properties are discussed to provide a gateway for virus detection in variant forms. The study will provide systematic information and working of virus sensors. In addition, the deep discussion of structural properties and signal changes will offer a new gate for researchers to develop new virus sensors for clinical applications.

Hybrid silica nanoparticles functionalized with pyrazolone-tethered organosilane: Synthesis and application for Sn (II) ion sensing in tap water.

Pyrazolone tethered triazole functionalized organosilane and their hybrid silica nanoparticles (HSNPs) have been synthesised for the selective detection of Sn(II) using spectrophotometric techniques. The prepared compounds are characterized by FT-IR, NMR (1H and 13C), XRD, mass spectrometry and FE-SEM spectral analyses. The synthesized hybrid silica nanoparticles gave improved detection limit of 4.3 × 10-8 M and stoichiometry of complex between analyte and probe was found to be 1:1. The association constant calculated for organosilane and their HSNPs came out to be 9.54 × 104 M-1 and 7.47 × 104 M-1 while the presence of other ions showed no interference in the sensing behaviour. The results of the use of this sensing system in tap water facilitate its applicability in real samples with the recovery % more than 98.

Cu(i)-catalysed 1,2,3-triazole stitched chalcomer assembly as Pb(ii) and Cu(ii) ion sensor: DFT and docking scrutiny.

Herein, a 1,2,3-triazole derivative (CBT), synthesized using the Copper(i) catalyzed Alkyne Azide Cycloaddition (CuAAC) procedure, based on a chalcone skeleton has been reported, that was implemented as an effective sensor for Pb(ii) and Cu(ii) ions. The synthesized CBT was characterized using spectroscopic techniques such as FTIR, NMR (1H and 13C), and mass spectrometry. The sensing behaviour of CBT was analyzed using UV-Vis spectroscopy, demonstrating selective sensing for Pb(ii) and Cu(ii) ions, competitively. The correlation plot revealed the detection limit for Pb(ii) and Cu(ii) ions to be 100 µM and 110 µM respectively. In addition, DFT simulations and molecular electrostatic potential (MEP) studies scrutinized the binding strategy of the free CBT and its orientation towards the metal ions in the metal-ligand complex. The probe CBT was predicted via the online platform Way2drug for its pharmacological properties, investigating the possibility to inhibit early atherosclerosis. CBT was subsequently docked to the TRIB1 protein using AutoDock Vina and demonstrated a high binding affinity with a value of -6.2 kcal mol-1.

Extractive Spectrophotometric Detection of Sn(II) Using 6-bromo-3-hydroxy-2-(5-methylfuran-2-yl)-4H-chromen-4-one.

For the determination of tin(II) traces, an extractive spectrophotometric approach is devised. The applied method serves a powerful tool for determination of tin(II), involves the formation of yellow colored complex after the binding of 6-bromo-3-hydroxy-2-(5-methylfuran-2-yl)-4H-chromen-4-one (BHMF) and tin(II) in 1:2 stiochiometry in a slightly acidic medium (HCl). The complex shows absorbance at 434 nm with respect of the blank reagent. The outcomes of spectral investigation for complexation showed a Beer's range of 0-1.3 µg Sn mL-1, molar absorptivity, specific absorptivity and Sandell's complex sensitivity are 9.291 × 104 L mol-1 cm-1, 0.490 mL g-1 cm-1 and 0.002040 µg cm-2 at 434 nm that was stable for two days. The interferences study results showed that this method is free from interferences, when tested with metal ions including Ag, Be, Bi, Ca, Cd, Ce, Co, Hg, Mo, Re, Pt, Se,Ti, U, V, W and other common cations, anions, and complexing agents. The applied method is quite simple, highly selective, and sensitive with good re-producibility. This method has been satisfactorily by utilizing the proposed procedure, and its applicability has been tested by analyzing synthetic samples and an alloy sample of gunmetal. The procedure assumes this because of the scarcity of better methods for determining tin(II). The results are in good agreement with the certified value.

Ampyrone appended 1,2,3-triazole as selective fluorescent Cu(II) ion sensor: DFT and docking findings.

The present report describes the application of the 'Click Chemistry' pathway to synthesize a fluorescent probe (APT) based on ampyrone (4-aminoantipyrine), entailing two benzyl groups as the fluorophores coupled to the antipyrine structure through 1,2,3-triazole moieties. Infrared spectroscopy (IR), nuclear magnetic resonance (1H and 13C), and mass spectrometry were the standard spectroscopic methods used to characterize APT. The ion recognition potential of the probe was analyzed through absorption and emission spectroscopy employing a 4:1 combination of CH3CN and H2O, which demonstrated APT to be an efficient sensing agent for Cu(II) ions, wherein the absorption spectrum of the probe displayed a hypsochromic shift with a hyperchromic shift on gradually adding the metal ion solution of Cu(II), whereas quenching of the probe's fluorescence emission on Cu(II) addition was attributed to the chelation-enhanced fluorescence quenching (CHEQ), induced by the d9 electronic configuration of Cu(II). The stoichiometry of the complexation of APT with Cu(II) is indicative of a 1:1 ratio, while the detection limit (LOD) and quantification limit (LOQ) as estimated from the fluorescence titration results were 3.11 µM and 10.35 µM respectively. Furthermore, DFT analysis was also undertaken to yield the energy-optimized structures and HOMO-LUMO density plots of APT and its corresponding Cu(II) complex via the B3LYP/631G+(d,p) level of theory for APT, and LANL2DZ basis set for the APT-Cu(II) complex. Docking analysis of the probe with the synaptic vesicle protein (SV2A) gave glimpses about its anticonvulsant properties.

Designing of efficient two-armed colorimetric and fluorescent indole appended organosilicon sensors for the detection of Al(III) ions: Implication as paper-based sensor.

Metal ions have significant roles in diagnosis, industry, human health, and the environment. To design and develop new lucid molecular receptors for the selective detection of metal ions is important for environmental and medical applications. In the present work, two-armed indole appended Schiff bases conjoined with 1,2,3-Triazole bis-organosilane and bis-organosilatrane skelton sensors for naked eye colorimetric and fluorescent detection sensors for Al(III) are developed. The introduction of Al(III) in sensor 4 and 5 show red shift in UV-visible spectra, changes in fluorescence spectra and immediate color change from colorless to dark yellow. Furthermore, the pH and time response studies were explored for both sensors 4 & 5. The sensors 4 and 5 exhibited significantly low detection limit (LOD) in nano-molar range 1.41 × 10-9 M and 0.17 × 10-9 M respectively from emission titration. The LOD form absorption titration was found to be 0.6 × 10-7 M for sensor 4 and 0.22 × 10-7 M for sensor 5. In addition, the sensing model is developed as paper based sensor for its practical applicability. The theoretical calculations were performed on Gaussian 03 program by relaxing the structures using Density functional theory.

Bis-triazole linked organosilane based sensing platform for Cu2+ ions and insilico tyrosinase inhibitor activity.

The development of a ligand for their selective and sensitive detection is required due to the widespread use of Cu2+ in many industrial processes and the potential threat to human health. Herein, we report a bis-triazole linked organosilane (5) derived from the Cu(I) catalyzed azide-alkyne cycloaddition reaction. The synthesized compound 5 was characterized by (1H and 13C) NMR spectroscopic and mass spectrometry techniques. The UV-Visible and Fluorescence experiments of the designed compound 5 were performed with various metal ions, revealing its high selectivity and sensitivity to Cu2+ ions in MeOH: H2O (8:2, v/v, pH = 7.0, PBS buffer) solution. The selective fluorescence quenching upon addition of Cu2+ to the compound 5 is due to Photo-induced electron transfer process (PET). The limit of detection of compound 5 to Cu2+ was calculated as 2.56 × 10-6 M and 4.36 × 10-7 M through UV-Visible and Fluorescence titration data, respectively. The possible mechanism of 1:1 binding of 5 with Cu2+ could be affirmed by the density functional theory (DFT). Further, it was found that compound 5 showed a reversible behavior towards Cu2+ ions by the accumulation of sodium salt of CH3COO- which can be used in the construction of molecular logic gate where Cu2+ and CH3COO- are considered as inputs and the absorbance at 260 nm as output. Moreover, the molecular docking studies provide useful information about compound 5's interaction with the tyrosinase enzyme (PDB ID- 2Y9X).

Covalent organic frameworks (COFs) and metal-organic frameworks (MOFs) as electrochemical sensors for the efficient detection of pharmaceutical residues.

Pharmaceutical residues are the undecomposed remains from drugs used in the medical and food industries. Due to their potential adverse effects on human health and natural ecosystems, they are of increasing worldwide concern. The acute detection of pharmaceutical residues can give a rapid examination of their quantity and then prevent them from further contamination. Herein, this study summarizes and discusses the most recent porous covalent-organic frameworks (COFs) and metal-organic frameworks (MOFs) for the electrochemical detection of various pharmaceutical residues. The review first introduces a brief overview of drug toxicity and its effects on living organisms. Subsequently, different porous materials and drug detection techniques are discussed with materials' properties and applications. Then the development of COFs and MOFs has been addressed with their structural properties and sensing applications. Further, the stability, reusability, and sustainability of MOFs/COFs are reviewed and discussed. Besides, COFs and MOFs' detection limits, linear ranges, the role of functionalities, and immobilized nanoparticles are analyzed and discussed. Lastly, this review summarized and discussed the MOF@COF composite as sensors, the fabrication strategies to enhance detection potential, and the current challenges in this area.

Metal-organic frameworks (MOFs) based luminescent and electrochemical sensors for food contaminant detection.

With the increasing population, food toxicity has become a prevalent concern due to the growing contaminants of food products. Therefore, the need for new materials for toxicant detection and food quality monitoring will always be in demand. Metal-organic frameworks (MOFs) based on luminescence and electrochemical sensors with tunable porosity and active surface area are promising materials for food contaminants monitoring. This review summarizes and studies the most recent progress on MOF sensors for detecting food contaminants such as pesticides, antibiotics, toxins, biomolecules, and ionic species. First, with the introduction of MOFs, food contaminants and materials for toxicants detection are discussed. Then the insights into the MOFs as emerging materials for sensing applications with luminescent and electrochemical properties, signal changes, and sensing mechanisms are discussed. Next, recent advances in luminescent and electrochemical MOFs food sensors and their sensitivity, selectivity, and capacities for common food toxicants are summarized. Further, the challenges and outlooks are discussed for providing a new pathway for MOF food contaminant detection tools. Overall, a timely source of information on advanced MOF materials provides materials for next-generation food sensors.

Click derived organosilane assembled with nano platform for the detection of Cu2+ ions: Biological evaluation and molecular docking approach.

Metal ions have active roles in biochemical, industrial, and environmental processes. The design and development of new rapid sensing materials with advanced reasonable, compelling, and convenient, techniques are urgent. Here in this work, we design and develop sensor with the facile amalgamation of the pyrene-based organosilane (5) through a click silylation approach silicon composite for selective detection of Cu2+ ions. Physicochemical and keen methods are employed to perceive the resultant hybrid nanoparticles (H-NPs), and these nanocomposites similarly displayed a strong affection for Cu2+ ions. In addition, the identification restrictions while utilizing 5 and H-NP's towards Cu2+ found in this study are far lower than the WHO rules for drinking water. Further, organosilane (5) shows good antibacterial and antioxidant activity. The antibacterial effects of triazole-based organosilane (5), are evaluated with a molecular docking study with Escherichia coli (IJZQ) was conducted. The selected ligand was revealed to have a reasonable docking score with a binding energy of -8.40 kcal mol-1.

CuAAC ensembled 1,2,3-triazole linked nanogels for targeted drug delivery: a review.

Copper(i) catalyzed alkyne azide cycloaddition (CuAAC), the quintessential example of 'click chemistry', provides an adaptable and adequate platform for the synthesis of nanogels for sustained drug release at targeted sites because of their better biocompatibility. The coupling of drugs, carried out via various synthetic routes including CuAAC, into long-chain polymeric forms like nanogels has exhibited considerable assurance in therapeutic advancements and intracellular drug delivery due to the progression of water solubility, evacuation of precocious drug release, and improved upthrust of the pharmacokinetics of the nanogels, thereby rendering them as better and efficient drug carriers. The inefficiency of drug transmission to the target areas due to the resistance of complex biological barriers in vivo is a major hurdle that impedes the therapeutic translation of nanogels. This review compiles the data of nanogels synthesized specifically via CuAAC 'click' methodology, as scaffolds for targeted drug delivery and their assimilation into nanomedicine. In addition, it elaborates the ability of CuAAC to graft specific moieties and conjugating biomolecules like proteins and growth factors, onto orthogonally functionalized polymer chains with various chemical groups resulting in nanogels that are not only more appealing but also more effective at delivering drugs, thereby enhancing their site-specific target approach and initiating selective therapies.

Development of piperazine conjoined 1,2,3-triazolyl-γ-propyltriethoxysilanes: Fluorometric detection of Cr3+ ions and computational study.

Chromium is essential for some biochemical processes, and excess is a big concern that shows adverse effects on human health and the environment. Therefore, it is urgent to design new sensors to detect chromium ions rapidly. The present study discusses the synthesis of piperazine conjoined 1,2,3-triazolyl-γ-propyltriethoxysilanes (4a-4b) and development of 4a as fluorescence turn-on sensor for the detection of Cr3+ ions. The mechanistic insights reveal to the restricted CN rotation and inhibited intramolecular charge transfer (ICT) process. In addition, Job's plot and Benesi-Hildebrand plot justify the 1:1 binding affinity with a binding constant of 9.96 × 105 M-1 for [ligand 4a + Cr3+] complex and the limit of detection for Cr3+ ions is observed as 6.06 × 10-8 M. The fluorescence spectral changes, 1H NMR spectra and DFT studies provide evidences for ligand 4a and Cr3+ ions interactions. Further, the reversibility of the ligand 4a from [ligand 4a + Cr3+] complex on the addition of EDTA can be used in the construction of molecular logic gate where Cr3+ and EDTA are considered as inputs and the fluorescence intensity at 398 nm as output. Further, compounds 4a-4b were then evaluated for their antibacterial activity against bacterial strains (Escherichia coliand Staphylococcus aureus), revealing a modest activity. The binding mode of ligand 4a to Staphylococcus aureus (PDB ID - 3U2K) and Escherichia coli (PDB ID - 5Z4O) was investigated using an in-silico molecular docking technique, which revealed that the triazole ring and silanyl group are involved in hydrogen bonding with proteins and may be the cause of the ligand's antibacterial activity. The ligand 4a demonstrated a high affinity for binding within the active sites of proteins with binding energies of -7.97 kcal/mol (3U2K) and -8.68 kcal/mol (5Z4O).

Detection of 2,4-dichlorophenoxyacetic acid in water sample by organosilane based silica nanocomposites.

The present study aims to produce nanocomposites of silica based organosilane as sensitive and selective fluorescent sensor for the recognition of 2,4 dichlorophenoxyacetic acid (2,4-D). Hydrazone tethered triazole functionalized organosilane has been synthesized by the condensation reaction of 4-hydroxybenzaldehyde and phenyl hydrazine followed by Cu(I) catalysed cycloaddition of azide with alkyne. The prepared compound has been further grafted over silica surface and the synthesized materials were characterized by FT-IR, NMR (1H and 13C), XRD, mass spectrometry and FE-SEM spectral analyses. The prepared organosilane and its HSNPs have been utilized as an effective emission probe for the selective detection of 2,4 D with good linear relationship in the range of 0-160 µM and 0-115 µM and LOD value of 46 nM and 13.5 nM respectively. In the presence of other active species, the sensor shows minimal interference while the comparison with the previously reported techniques suggests it to be more desirable for the sensitive and selective detection of 2,4 D. Further, the real sample application for detection of 2,4 D was analyzed in field water and the HSNPs based sensing system gave recovery percentage of above 98 %.

CuAAC-Derived Selective Fluorescent Probe as a Recognition Agent for Pb(II) and Hg(II): DFT and Docking Studies.

Copper(I)-catalyzed alkyne-azide cycloaddition (CuAAC) is a resourceful and stereospecific methodology that has considerably yielded promising 1,2,3-triazole-appended "click" scaffolds with the potential for selective metal ion recognition. Based on "click" methodology, this report presents a chemosensor probe (TCT) based on 4-tert-butylcatechol architecture, via the CuAAC pathway, as a selective and efficient sensor for Pb(II) and Hg(II) ions, categorized as the most toxic and alarming environmental contaminants among the heavy metal ions. The synthesized probe was successfully characterized by spectroscopy [IR and NMR (1H and 13C)] and mass spectrometry. The chemosensing study performed in acetonitrile/water (4:1) solvent media, via UV-vis and fluorescence spectroscopy, established its selective sensitivity for Pb(II) and Hg(II) species among the list of explored metal ions with the limits of detection being 8.6 and 11 µM, respectively. Additionally, the 1H NMR and IR spectra of the synthesized TCT-metal complex also confirmed the metal-ligand binding. Besides, the effect of time and temperature on the binding ability of TCT with Pb(II) and Hg(II) was also studied via UV-vis spectroscopy. Furthermore, density functional theory studies put forward the structural comprehension of the sensor by availing the hybrid density functional (B3LYP)/6311G++(d,p) basis set of theory which was subsequently utilized for investigating its anti-inflammatory potential by performing docking analysis with human leukotriene b4 protein.