Fluorescence Spectral Techniques Research Articles

Synthesis, DNA Binding Properties, Molecular Docking and ADME Studies of Schiff Base Compound Containing Pyridine-Propargyl Group.

The structure of the pyridine-based Schiff base compound containing the propargyl group was characterized by NMR spectroscopy. Binding of compound 2 with double-stranded fish sperm DNA (Fsds-DNA) was investigated using viscosity measurement studies and UV/VIS and fluorescence spectral techniques. Binding of compound 2 with Fsds-DNA results in minor hypochromism with no change in absorption maxima and fluorescence quenching with almost no shift in emission maxima, which can be attributed to the groove-binding mode of the interaction. The binding constant was found to be 4.7×104 M-1 . The Fsds-DNA viscosity measurement, KI quenching and NaCl quenching studies and the competitive interaction between compound 2 and ethidium bromide with DNA confirm the proposed binding mode. In addition, interactions between compound 2 and the DNA double helix were analysed by molecular docking study in order to determine the binding mode and binding affinity. As a result of molecular docking, the binding affinity of the 2-DNA complex, which has the most stable conformation -8.10 kcal/mol and it is located in its minor groove. In addition, molecular docking and ADME studies for compound 2 were also performed.

Multi-spectroscopic, TD-DFT and bio-imaging studies of new Schiff base optical probe for the detection of CN− and Al(III) ions

The selective and sensitive dual channel assay of CN− and fluorescence assay of Al(III) are reported using a simple organic probe (VDP1) in aqueous and non-aqueous media. The binding behaviours of these ionic analytes with VDP1 were studied using UV–Vis, fluorescence, (1H, 13C & 27Al) NMR and mass spectral techniques. VDP1 showed a highly selective change of colour and fluorescence enhancement with CN− ion immediately without interference from other anions. The experimental results revealed that the mechanism of CN− detection involves deprotonation of the phenolic -OH group followed by nucleophilic addition at the imine C-atom. The addition of Al(III) was found to enhance the fluorescence of VDP1 significantly through chelation-enhanced fluorescence effect (CHEF) by forming a 1:1 octahedral complex [Al(VDP1)(NO3)3(H2O)]. The Density Functional Theory (DFT) and Time-dependent Density Functional Theory (TD-DFT) based theoretical calculations confirmed that the weak fluorescence of VDP1 is due to the charge transfer (CT) character of the transition in which non-radiative decay dominates. The theoretically computed optical properties matched well with that of experimental observations. The limits of detection (LOD) of these ionic analytes were also calculated and found to be much lower than the corresponding recommended limit set by the World Health Organization (WHO). MTT assay indicated that VDP1 is less toxic to HeLa cells and could detect intracellular CN− and Al(III) ions by bioimaging.

Synthesis and characterization of binding interaction of ZnO nanoparticles with organic compounds

The current research investigated an unique type of fluorescent sensitive imidazole based on 2-(4-chlorophenyl)-4,5-dimethyl-1-(3,5-dimethylphenyl)-1H-imidazole(CPDPH) derivative ZnO nanoparticles has been synthesized by condensation reaction. The modified surface and structural behaviour of prepared CPDPH derivative ZnO nanoparticles has been investigated by FT-IR, SEM, and EDX spectra. The zinc oxide nanoparticles has been altered the CPDPH properties and binding interface examined. Thermodynamic electron transfer of CPDPH derivative ZnO nanoparticles were studied using absorption and fluorescence spectral techniques. All the synthesized CPDPH derivatives have been studied for their fluorescence analysis and strong ligand adsorption has been evaluate the HOMO and LUMO energy levels.

Synthesis, spectroscopic profiling, biological evaluation, DFT, molecular docking and mathematical studies of 3,5-diethyl-2r,6c-diphenylpiperidin-4-one picrate

The title compound 3,5-diethyl-2r,6c-diphenylpiperidin-4-one picrate (3,5-DEDPPP) have been synthesised and characterised by elemental analysis, FT-IR, Mass, 1D NMR (1H and 13C), UV-Vis., and Fluorescence spectral techniques. The title compound had been optimised utilising DFT method with B3LYP/6-311++G(d,p) level of theory. First order hyperpolarisability calculation was used to determine the non-linear optical behaviour of the title molecule. The calculation of the Lewis (bonding) and Non-Lewis (anti-bonding) structural types was done to explore the intra-molecular charge transfer within the molecule. The ICT and bioactivity of the molecule are significantly influenced by the decrease of the HOMO–LUMO energy gap value. The nucleophilic and electrophilic active sites of the molecule are predicted by the MEP surface analysis. Escherichia coli, Bacillus subtilis, Vibreo cholerae, as well as fungi such Candida albicans, Aspergillus niger, and Trichophyton rubrum, were tested for the 3,5-DEDPPP bacterial activity. To establish information about the molecular interactions between protein and this novel compound theoretically, docking studies were carried out in detail. This study is further extended and confirms our synthesised molecular structure using NMR-spectroscopy by mathematical computation through the concept of graph colouring.

Eu3+-doped Y7O6F9 ceramic powder phosphor for optical thermometry based on fluorescence spectral techniques

In recent years, optical thermometry performance of europium (Eu3+) doped phosphors has been studied by probing the temporal and spectral change of the fluorescence with temperature. In this scenario, the choice of the host material is important to maximize the temperature sensitivity. Yttrium oxyfluoride is an interesting host candidate because it combines low phonon energy of fluorides with high chemical and thermal stability of oxides. In this work, the combustion synthesis approach was used to produce Eu3+-doped Y7O6F9 powder phosphors. The Judd-Ofelt intensity parameters of the samples were calculated by the analysis of the fluorescence. When exposed to an externally-controlled change of the temperature, the fluorescence spectral profile of the sample changed. We observed that the relative temperature sensitivity estimated by the full-width at half-maximum and the valley-to-peak ratio methods were 0.08 and 0.35% K−1, respectively, at a temperature of 318 K, validating the phosphor for temperature sensing application.

A Study on Unsubstituted Cu(II) Phthalocyanine and Bovine Serum Albumin Bioconjugation

The ground state electronic and fluorescence spectra of unsubstituted copper (II) phthalocyanine (CuPc) have been studied in the presence of bovine serum albumin (BSA) in water as a solvent. The effect of sodium dodecyl sulfate (SDS) on the solution properties of CuPc: BSA bioconjugate has also been investigated. FT-IR, UV-Vis, and fluorescence analysis have been carried to evaluate the BSA: CuPc bioconjugation. The optimum bioconjugate ratio of BSA: CuPc has been studied via UV-Vis and fluorescence spectral techniques. The collaborative effect of SDS with BSA on the aggregation of CuPc suspension has also been studied in terms of UV-Vis, fluorescence, and FT–IR analysis.

Interaction of an Aldose Sugar with Photoinduced Electron Transfer (PET) and Non-PET Based Acridinedione Dyes in Water: Hydrogen-bonding Evidences from Fluorescence Spectral Techniques Assisted by Molecular Docking Approach.

Fluorescence spectral techniques aided by molecular docking (Mol.Doc) approach were employed in probing the molecular interactions existing between D-glucose and resorcinol based acridinedione (ADR) dyes. ADR dyes has been classified into PET and non-PET dyes based on the substitution in the 9th position of acridinedione ring structure. Addition of glucose to PET dye (ADR1) resulted in a decrease in the absorbance whereas to that of ADR2 dye (non-PET character in aqueous medium) resulted in a significant increase in the absorbance. The formation of an isosbestic point reveals the existence of a ground state interaction existing between the dye and sugar molecule. Addition of glucose to PET dye resulted in a drastic increase in the fluorescent enhancement (FE) and subsequent addition resulted in a marked decrease in the fluorescent intensity with no apparent shift of emission maximum. Interestingly, neither characteristic shift nor variation in emission intensity was observed in the case of ADR2 dye. Fluorescence lifetime studies of ADR1 dye in the presence of glucose illustrate the existence of multiple distinguishable micro environments of dye. Mol.Doc studies authenticate the co-existence of hydrogen bonding (HB) and hydrophobic interaction wherein the dye and sugar molecule acts as HB donor and acceptor resulting in a stable conformer. These conformers are governed predominantly by HB interactions. The nature of interaction of a simple sugar with ADR dyes are explored in depth by fluorescent techniques in coordination with docking studies is imparted in the present study.

3,5-Diethyl-2r,6c-di(4-chlorophenyl)piperidin-4-one picrate: synthesis, spectral, biological, DFT, ADME and molecular docking studies

ABSTRACT By using spectral methods, the 3,5-diethyl-2r,6c-di(4-chlorophenyl)piperidin-4-one picrate (DEDCPP) molecule was synthesised and characterised by FT-IR, NMR (1H and 13C), UV–Vis and Fluorescence spectral techniques. The molecular structure was optimised using the density functional theory (DFT) method with B3LYP/6-311++G(d,p) basis set. The dipole moment, polarisability and first-order hyperpolarisability demonstrate the good nonlinear optical (NLO) feature of the title molecule. Natural bonding orbital (NBO) analysis was used to determine the electron densities of donor (i) and acceptor (j) bonds as well as the hyperconjugative interaction energy (E(2)). In highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) calculations, the smaller energy gap value was discovered. The Mulliken atomic charges of the carbon, nitrogen, chlorine and oxygen atoms were calculated at the same level of theory. The thermodynamic properties of the title compound were calculated at different temperatures in gas phase. The synthesised compound DEDCPP was screened for its antibacterial activity against Escherichia coli, Bacillus subtilis and Vibreo cholerae and antifungal activity against Candida albicans, Aspergillus niger and Trichophyton rubrum. The interaction of the title compound to bind to a target protein was studied using molecular docking analysis.

Synthesis of highly fluorescent carbon dots from bread waste and their nanomolar lead ions sensor application

New technology is needed to convert waste material into valuable materials. Keeping this objective in our mind, we have developed a technology for the conversion of bread waste into value nanoparticles. This work describes the synthesis of carbon dots from bread waste and their lead ions sensor application. The synthesized bread waste-derived carbon dots (BCDs) were well characterized by FT-IR, UV–vis, Fluorescence, HR-TEM and Raman spectral techniques. The particle diameter was calculated to be 1.8 ± 0.3 nm by HR-TEM image. The quantum yield of BCDs was calculated to be 22.98 %. Finally, we have applied the BCDs as fluorescence probe for the detection of Pb2+ ions. Interestingly, after the addition of Pb2+ ions into BCDs, the fluorescence was quenched. While adding the Pb2+, the stability of BCDs collapsed due to the binding of Pb2+ with BCDs, which led to aggregate the nanoparticles. Based on the fluorescence quenching, we have quantified the concentration of Pb2+ ions. The good linearity was observed from 4.0 to 56.6 µM, and the detection limit was found to be 8.9 nM (LOD = 3S/m). Further, we have applied this system to river water, tap water and drinking water samples for the detection of Pb2+ ions.

Synthesis, spectral characterisations of 3t-pentyl-2r,6c-diarylpiperidin-4-one oxime picrates: DFT studies and potent anti-microbial agents

In this paper, various substituted 3t-pentyl-2r,6c-diarylpiperidin-4-one oxime picrates were synthesised and characterised by elemental analysis, FT-IR, NMR, UV–Visible and Fluorescence spectral techniques. For compound 1, NMR spectral assignments were made unambiguously by their one-dimensional (1H and 13C NMR) and two-dimensional (1H–1H COSY, NOESY, HSQC and HMBC) spectra. The observed chemical shifts and coupling constants suggest that compounds 1–7 adopt normal chair conformation with the equatorial orientation of all the substituents like aryl group at C(2) and C(6) and pentyl group at C(3). Compounds 2 and 7 exhibited potent anti-bacterial activity and fungal activity against all the tested strains while all the other compounds showed moderate activity. The molecular structure of compounds (1–7) was optimised at the density functional theory (DFT)/B3LYP/6-311++G(d,p) level of basis set. The calculated first hyperpolarisability (β 0) values show that all the molecules might have non-linear optical (NLO) behaviour. The HOMO–LUMO transition implies that intra-molecular charge transfer takes place within the molecule. The molecular electrostatic potential (MEP) surface is used to understand the reactive sites of a molecule.

Molecular spectroscopic and molecular simulation studies on the interaction of oral contraceptive drug Ormeloxifene with CT–DNA

The interaction between oral contraceptive drug Ormeloxifene (ORM) and calf thymus DNA (CT–DNA) was studied using UV–Vis, fluorescence, circular dichroism (CD) and 1H NMR spectral techniques under physiological buffer (pH 7.4). Competitive binding assays with ethidium bromide (EB) and Hoechst 33258, viscosity measurements, KI quenching studies, molecular docking and metadynamics simulation studies were also substantiated the spectroscopic results. ORM is found to binds in the minor groove of CT–DNA as evidenced by: (1) non–displacement of EB from EB/CT–DNA complex; (2) appreciable displacement of Hoechst 33258 from its CT–DNA complex; (3) slight alteration in the CD signal; (4) small shifts (Δδ < 0.033 ppm) without broadening in 1H NMR signals and (5) the nearly equal extent of quenching of fluorescence of ORM by KI in the absence and presence of CT–DNA. Negative values of both enthalpy and entropy changes pointed out that the interaction between ORM and CT–DNA is governed mainly by H–bonding and van der Waals forces. Negative free energy change suggested a spontaneous interaction between ORM and CT–DNA. The free energy landscape of the binding process was computed using metadynamics simulation. The simulation study results disclosed that ORM binds to the minor groove of DNA through H–bonding and π–π stacking interactions. The results of molecular docking and simulation studies corroborate the available experimental data.

Development of highly selective fluorescent ferrocenyl-iminopyridine chemosensor for biologically relevant Fe3.

Design, synthesis, characterization, and ion detection studies of two ferrocene-appended Schiff bases namely N-(2-[ferrocenylamino]ethyl)-5-nitropyridin-2-amine (1) and ferrocenylamino-1H-imidazole-4-carboxamide (2) been reported. Both the chemosensors have been thoroughly characterized using Fourier transfer infrared, 1 H and 13 C nuclear magnetic resonance, high resolution mass spectrometry, and ultraviolet/visible (UV/visible) and fluorescence spectral techniques. Probes 1 and 2 were designed with the aim of appending the ferrocenyl group with pyridine ring having an amine substitution (for 1) and imidazole ring with an amide substitution (for 2). Interaction of these probes with a series of cations and anions was examined through UV/vis and fluorescence spectral techniques. Probe 2 exhibited an insignificant response towards anions and loss of selectivity for cations, whereas 1 displayed highly selective detection towards biologically important Fe3+ in 2:1 (probe:cation) stoichiometry. Notably, none of the cations and anions could interfere the selectivity of Fe3+ ensured by 1 in aqueous medium. The limit of detection for Fe3+ detection using 1 was determined to be 0.2 ppm. The results strongly suggest that 1 could find promising future application as a chemosensor for Fe3+ in biological systems for quantification and qualitative analysis.

Investigation on DNA/Protein interaction of thiosemicarbazone based octahedral nickel(II) and iron(III) complexes

2-acetylpyrzine N-(4)-cyclohexylthiosemicarbazide (H2L) and its metal complexes of Ni(II) and Fe(III) have been synthesized. The structure of H2L and corresponding metal complexes are proposed based on the elemental analysis, UV-Visible, FT-IR spectroscopy, and Far IR. It is evident by means of single diffraction X-ray crystallography that there is a distortion in the octahedral geometry owing to the two units of ligands surrounding the metal ion. To exploit the medicinal potential of the complex thus synthesized, their chemical interactions with Bovine Serum Albumin and CT-DNA were studied at normal physiological conditions using UV–Visible, fluorescence spectral, and viscosity measurement techniques. The results obtained from these studies revealed that the complexes exhibit high affinity for DNA with an affinity constant of 106 M−1 and show non-covalent intercalation. The binding constant (Ka) was calculated by using UV–Visible titration from which it is inferred that Ni(II) has more affinity toward CT-DNA compared to Fe(III) complex. Also, it is established by that there were no extrinsic agents responsible for the DNA cleavage by the complexes. Also, absorption and fluorescent techniques were incorporated to study the interactivity of NiL2 and FeL2 with bovine serum albumin (BSA). In-silico methods were adapted to evaluate the DNA-complex interactions. The outcome of experimental as well as in-silico studies suggests that the metal complexes intercalate with the CT-DNA molecules.

In vitro studies on the selective cytotoxic effect of luminescent Ru(II)-p-cymene complexes of imidazo-pyridine and imidazo quinoline ligands.

In recent years, Ru(II) complexes have gained high importance in medicinal chemistry due to their significant anti-cancer activities, which are directly related to their DNA binding ability. In this report, the chemistry and cytotoxicity of two new Ru(II) complexes containing imidazole pyridine (Ru-1) and imidazole quinoline (Ru-2) have been studied. The prepared compounds were characterized using infrared (IR), nuclear magnetic resonance (NMR), mass spectrometry (MS), isothermal titration calorimetry (ITC), UV-Vis, and fluorescence spectral techniques. The structural analyses show that the Ru(II) complexes exhibit a 'piano stool' coordination geometry and they are composed of one bound arene, two sigma bonded benzil nitrogen atoms, and labile chlorine linked to Ru(II). The photo-physical properties of these complexes were examined, and they exhibit absorption peaks at 260 nm and 380 nm, which are due to the involvement of intra-ligand charge transitions (ILCT) and metal-to-ligand charge transitions (MLCT), respectively. The binding process of the Ru(II) complexes with DNA and BSA is non-covalent in nature and the binding constants of Ru-1 and Ru-2 complexes with DNA and BSA were found to be 1 × 105 M-1 and 1 × 103 M-1, respectively. In the presence of the Ru(II) complexes, ethidium bromide (EtBr) is competitively displaced from DNA by intercalation of the Ru(II) complexes in DNA and it is well corroborated by viscosity and in silico studies. Both the ligands and Ru(II) complexes were carefully investigated in vitro for cytotoxicity against HeLa, MCF-7, and MDA-MB-231 cells. Surprisingly, both Ru(II) complexes exhibit superior cytotoxicity to cisplatin with a low LD50 value against the examined cancer cells. Besides, an insignificant effect on HEK normal cells (LD50 > 140 μM) was observed.

Binding interaction of 5-amino-2-mercaptobenzimidazole with Au-TiO2: inhibition of switch-on fluorescence

Gold loaded TiO2 nanoparticles was synthesized and characterized by powder XRD, HR-TEM, and EDX analysis. The binding interaction of 5-amino-2-mercaptobenzimidazole (fluorochrome) with TiO2 and gold loaded TiO2 nanoparticles was discussed herein. The interaction of fluorochrome with TiO2 and Au-TiO2 nanoparticles has been studied by UV-visible, fluorescence, and FT-IR spectral techniques. Fluorescence emission occurs at 421 nm and this has been selectively enhanced by TiO2 nano semiconductor. This technique is sensitive to detect and estimate TiO2 nano semiconductor at a micromolar level. This switch-on fluorescence is obtained when fluorochrome is binds with TiO2 nanoparticles. This increase in fluorescence is suppressed when TiO2 nanoparticles is loaded with gold. This is because of chemo sensing nature of the gold. The strong adsorption of fluorochrome over the surface of nano semiconductor results in the electron transfer between fluorochrome and semiconductor. Further, the binding site of semiconductor with fluorochrome has been studied theoretically by molecular electrostatic potential diagram.

Concentration-dependent mode of binding of drug oxatomide with DNA: multi-spectroscopic, voltammetric and metadynamics simulation analysis

The interaction between antihistaminic drug oxatomide (OXT) and calf-thymus DNA (CT-DNA) has been investigated in a physiological buffer (pH 7.4) using UV–Vis, fluorescence, 1H NMR and circular dichroism spectral techniques coupled with viscosity measurements, KI quenching, voltammetry and in silico molecular modeling studies. OXT binds with CT-DNA in a concentration-dependent manner. At a lower [Drug]/[CT-DNA] molar ratio (0.6–0.1), OXT intercalates into the base pairs of CT-DNA, while at a higher [Drug]/[CT-DNA] molar ratio (13–6), the drug binds in the minor grooves of CT-DNA. The binding constants for the interaction are found to be in the order of 103–105 M−1, and the groove binding mode of interaction exhibits a slightly higher binding constant than that of intercalative mode. Thermodynamic analysis of binding constants at three different temperatures suggests that both these modes of binding are mainly driven by hydrophobic interactions (ΔH o > 0 and ΔS o > 0). Voltammetric investigations indicate that the electro-reduction of OXT is an adsorption controlled process and shifts in reduction peak potentials reiterate the concentration-dependent mode of binding of the drug with CT-DNA. The free energy landscape obtained at the all-atom level, using metadynamics simulation studies, revealed two major binding forces: partial intercalation and minor groove binding, which corroborate well with the experimental results. Communicated by Ramaswamy H. Sarma

Design, synthesis and photoluminescent studies of new 1,5-benzodiazepines derivatives: Towards new ESIPT compounds

A series of novel N 1 -triazolo-4-(2-hydroxyphenyl)-1,5-benzodiazepin-2-ones 7a-e and N 5 -triazolo-4-(2-acetoxyphenyl)-1,5-benzodiazepin-2-ones 8a-e were designed and synthesized in good yields via a Cu(I) catalyzed 1,3 -dipolar alkyne-azide coupling reaction (CuAAC) between the N 1 - and N 5 -propargyl-1,5-benzodiazepines 2 and 5 respectively and various arylazides 6a-e . Photophysical properties were investigated for all the obtained triazolo-benzodiazepine hybrids by mean of absorption and fluorescence spectral techniques. Thus, a fluorescent emission was detected for the derivatives 7a-e in aggregated state. On another hand, the O -acetylated derivatives 8a-e were found to be not emissive. Finally, we have chosen a model reaction to demonstrate that upon deprotecting the -OAc group in the N 1 , N 5 -disubstituted benzodiazepine 8d a moderate fluorescence reappeared in the obtained product 9d proving that an ESIPT process can take place as long as the hydroxyl group remains free, allowing the OH/C O proton transfer to occur. A computational study of compounds 7e and 9d in vacuo provide further details and arguments to rationalize the fluorescence of these compounds in aqueous mixtures. • A series of novel 1,5-benzodiazepin-2-ones have been designed and synthesized. • Some compounds have shown fluorescence response due to ESIPT process as long as their hydroxyl group remains free. • O-acetylation prevents emission by blocking proton transfer. • It is hypothesized that distant OH/C O proton transfer can occur leading to unexpected ESIPT mechanism in aqueous mixtures. • Computational studies provide a rationalization of proton transfer.

A dual responsive probe based on bromo substituted salicylhydrazone moiety for the colorimetric detection of Cd2+ ions and fluorometric detection of F‒ ions: Applications in live cell imaging

A dual responsive probe based on bromo substituted salicylhydrazone moiety for the colorimetric detection of Cd2+ ions and fluorometric detection of F‒ ions: Applications in live cell imaging

Spectroscopic Studies on the Interaction of Naphthyridines with DNA and Fluorescent Detection of DNA in Agarose Gel.

Four new naphthyridine derivatives (R1-R4) possessing amino acid or boronic acid moieties have been synthesized and characterized using 1H and 13C NMR, FT-IR, and mass spectral techniques. The mechanism of binding of these probes with calf thymus DNA (CT-DNA) has been delineated through UV-Vis, fluorescence, and circular dichroism (CD) spectral techniques along with thermodynamic and molecular docking studies. Small hypochromicity in absorption maximum of the probes without any shift in wavelength of absorption suggests groove binding mode of interaction of these probes with CT-DNA, confirmed by CD and 1H NMR spectral data competitive binding assay with ethidium bromide (EB). CT-DNA quenches the fluorescence of these probes via a static quenching mechanism. In the case of R1 and R4, the observed ΔHo < 0 and ΔSo > 0suggest that these probes interact with CT-DNA through H-bonding and hydrophobic interactions, while in the interaction of R2 and R3, van der Walls and H-boding forces are found to be dominant (ΔHo < 0 and ΔSo < 0). Results of molecular docking investigations corroborate well with that of spectral studies, and these probes bind in the minor groove of DNA. These probes are found to be effective fluorescent staining agents for DNA in agarose gel in gel electrophoresis experiment with sensitivity comparable to that of EB, and DNA amounts as low as 37.5ng are visually detectable in the gel.

Reinforcement of ‘imine-hydroxyl chelation pocket’ by encapsulating into the β-CD cavity for the sterically protective detection of Al3+

The effect of encapsulating a schiff base probe; o-phenolnaphthylimine (pni) into β-cyclodextrin (β-CD) and its impact on the detection of Al3+ was investigated using the spectrofluorometric technique. The impact of imine moiety and the neighbouring hydroxyl groups of pni in the sensing of Al3+ were assessed through the experimental and computational procedure. The role of ‘imine-hydroxyl chelation pocket’ of pni in the detection of Al3+ was estimated, correlated and demonstrated. FTIR, NMR and mass spectral techniques were used for the investigations in solid state. Stoichiometry of the complexes was estimated using UV–visible and fluorescence spectral techniques in liquids state. Molecular modeling and steric maps were obtained using 3D structural data of compounds. Linearity range, LOD and LOQ were estimated from the selectivity and sensitivity studies. The proposed work demonstrates the impact of additional binding centers that has to be considered while designing a chemosensor for metal cations.