Job's Plot Research Articles

Furan-formulated benzothiazole based Schiff bases for highly selective visual and fluorometric detection of Cu2+ ion with density functional theory studies and its application for real-life samples

In this work, we describe the synthesis of a Schiff base (R1) derived from furfural and 2-hydrazinobenzothiazole which displayed turn-off selective fluorescent chemo-sensing properties for Cu2+ ions in THF: HEPES buffer (9:1, v/v) solution. The molecular structure of the Schiff base (R1) was characterized by various spectroscopic techniques such as FTIR, 1H NMR, 13C NMR, and HRMS. Interestingly, R1 upon interaction with various metal cations displays highly selective colorimetric and fluorescent turn-off response to Cu2+ ions. The UV–Vis absorption study of the R1 with Cu2+ ions exhibits a noticeable color change from yellow to brown color with a redshift (∼60 nm). Upon the addition of Cu2+ ions emission quenching at 529 nm was observed in R1, and the limit of detection (LOD) and limit of quantification (LOQ) were found to be 3.23 × 10−9 M and 10.79 × 10−9 M. The mechanisms of probe R1 for sensing Cu2+ ions have been well demonstrated by Job's plot, Benesi-Hildebrand studies, and Density functional theory calculations (DFT). Owing to practical application, the Cu2+ ions were efficiently determined using a spike and recovery approach from real water and vegetable extract samples. Further, the developed R1 sensors were used for test strips application to detect the Cu2+ ions and achieved naked-eye detection. Therefore, these investigated results demonstrate that sensor R1 has great potential to detect Cu2+ ions in environmental analysis systems.

A Novel Rhodamine Probe Acting as Chemosensor for Selective Recognition of Cu2+ and Hg2+ Ions: An Experimental and First Principle Studies.

Copper and Mercury ions have vital role to play in biological world as their excess or deficiency can cause different type of diseases in human being as well as biological species including plants and animals. Therefore, their detection at trace level becomes very important in term of biological. The current studies embody the fabrication, structural characterization and recognition behavior of a novel rhodamine B hydrazone formed when hydrazide of rhodamine B was condensed with 5-Allyl-3-methoxy salicylaldehyde (RBMA). RBMA was found to be responsive towards the very trace level of Cu2+ and Hg2+ among other tested cations so far. The sensing procedure is based on the classical opening of the spiroatom ring of rhodamine. The limit of detection (LOD) and binding constant is 5.35ppm, 2.06 × 104M-1 and 5.16ppm, 1.26 × 104M-1 for Cu2+ and Hg2+ ions respectively. The probable mechanism correlates the specific binding of RBMA with Cu2+ and Hg2+ ions. The 1:1 stoichiometry of RBMA with Cu2+ and Hg2+ ions have been supported by HRMS, FT-IR data, Job's plot, and binding constant data. Reversibility is well exhibited by RBMA by the involvement of CO32- ions via demetallation process. The real time application is well demonstrated by the use of paper strip test. The DFT study also carried out which agrees well with the experimental findings. The results displayed the novelty of this current work towards the trace level analysis of the Cu2+ and Hg2+ of the cations which are play the crucial role in industry.

Phenolphthalein based molecule as a lighting–up fluorescent chemoprobe for the nanomolar recognition of Al3+: DFT study and its applications in test kits, food and water samples

Phenolphthalein–based compound (PHAB) was synthesized, well–characterized and studied as a lighting–up fluorescent chemosensor for Al3+. Fluorescence studies were performed at 25 °C in H2O/CH3CN (20/80, v/v) media. Free PHAB was non–fluorescent; but, it depicted a strong fluorescence toward Al3+ at 468 nm over potential competitive cations. The mechanism of C = N isomerisation and blocking PET enhanced its emission with a remarkable color alteration from colorless to blue. The LOD value was found at nano–molar level (51.5 nM), indicating high sensitivity toward Al3+. The validation study also confirmed the sensing performance of PHAB based on different analytical parameters. Job's plot, 1H NMR titration and MALDI TOF–MS studies authenticated the stoichiometry between PHAB and Al3+ (1:2). The binding of PHAB with Al3+ was further verified by the theoretical study. Furthermore, the fluorescence sensing performance of PHAB makes it perfect for practical applications in drinkable water and food samples with satisfactory recovery values (91.42%–108.8%), as well as in simple test–kit applications.

"Turn-on" fluorescent sensor for oleanolic acid based on o-phenyl-bridged bis-tetraphenylimidazole.

Fluorescent sensors had been extensively applied on sensing various biomolecules effectively, but no fluorescent sensor for oleanolic acid was presented up to now. In this work, the first fluorescent sensor for oleanolic acid was designed and synthesized based on o-phenyl-bridged bis-tetraphenylimidazole (PTPI). PTPI was prepared by bridging two tetraphenylimidazole units and o-phenylenediamine via Schiff-base condensation in yield of 86%. PTPI showed high sensing selectivity for oleanolic acid among 26 biomolecules and ions. The blue fluorescence at 482nm was enhanced by 4.5 times after sensing oleanolic acid in aqueous media. The fluorescence sensing ability of PTPI for oleanolic acid maintained stable in pH=5-9. The detecting limitation was as low as 0.032μM. The detecting mechanism was clarified as 1:1 binding stoichiometry by fluorescence Job's plot, mass spectrometry, 1H nuclear magnetic resonance and fourier transform infrared spectroscopy. The detecting ability of PTPI for oleanolic acid was successfully used for paper test and real samples of grapes and Kuding tea with recoveries in the range of 96.0%-106.0%, indicating the good application potential for on-site detecting oleanolic acid in real samples of fruits and food.

Synthesis of 4-(1-(2-(2,4-dinitrophenyl)hydrazineylidene)-5-phenylpenta-2,4-dien-1-yl)-1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole as optical sensor for the toxic heavy metal ions in an aqueous medium

Heavy metal ions represented as highly toxic pollutants for the environment. In the search for new optical sensors for heavy metals, here, new organic linker [4-(1-(2-(2,4-dinitrophenyl)hydrazineylidene)-5-phenylpenta-2,4‑dien-1-yl)-1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole] was prepared in 87% yield by simple and facile method. The techniques of synthesis follow the formation of chalcone then condensation with hydrazine moiety to perform hydrazone derivatives. It was synthesized from addition of 1-(1-(4-Methoxyphenyl)-5-methyl-1H-1,2,3-triazol-4-yl)-5-phenylpenta-2,4‑dien-1-one to 2,4-dinitrophenylhdrazine. The chemical structure of prepared linker was established by the IR and NMR spectral data in addition to single-crystal X-ray crystallography. The new linker was used for detection of various metal ions (Cu2+, Zn2+, Cr3+, Co2+, Cd2+, and Hg2+). Interestingly, the new linker showed highly detection level and selectivity toward Hg2+ions. The color of the Hg2+ ions solution was turned from colorless to green when adding the title compound performed excellent naked-eye detection. The binding stoichiometry of the linker to the Hg2+ ions was found to be 1:1, which was confirmed by Job plot. For industrial application, the new linker was mixed with filter paper and used for detection of Hg2+ions. The new fabricated filter paper was identified using scanning electron microscopy (SEM). The present fabricated filter paper produced naked eye colorimetric detection of Hg2+ions.

Synthesis of Cu (II) and Zn (II) Complexes of a Quinoline Based Flexible Amide Receptor as Fluorescent Probe for Dihydrogen Phosphate and Hydrogen Sulphate and Their Antibacterial Activity.

A novel 8-hydroxy quinoline-derived amide receptor, in conjunction with its Cu (II) and Zn (II) complexes, has been strategically developed to function as remarkably efficient fluorescent receptors with a distinct capability for anion sensing. The comprehensive characterization of the synthesized compounds were achieved through UV-Vis, IR, NMR, and HRMS spectroscopic techniques. Among the Cu (II) and Zn (II) complexes, the latter exhibits superior selectivity for anions, specifically dihydrogen phosphate and hydrogen sulfate, as their tetrabutylammonium salts in a 9:1 acetonitrile-water (v/v) mixture. The Cu (II) complex demonstrates enhanced anion binding compared to the amide ligand, albeit with reduced selectivity. Furthermore, the affinity was evaluated using the Benesi-Hildebrand plot. The binding constants and Limit of Detection (LOD) for both complexes were precisely quantified. The Job plot illustrates a clear 1:1 binding interaction between the metal complexes and the guest anions. Significantly, both metal-complex receptors display a broad spectrum of antibacterial activity, against both gram-positive and gram-negative bacteria. It is worth highlighting that the Zn (II) complexed receptor outperforms the Cu (II) complexed receptor, as evidenced by its considerably lower Minimum Inhibitory Concentration (MIC) value against both bacterial strains.

A facile and highly selective fluorimetric chemosensor 1,2,4-Aminonaphthol sulfonic acid for detection of copper ions in aqueous medium

1,2,4-Aminonaphthol sulfonic acid (H) shows strong fluorimetric properties which can be utilized for recognition behavior of cation identification. Sensor (H) has selective complexing ability towards Cu2+ ions in presence of other metal ions in aqueous medium. Study of Stern-Volmer plot confirmed static as well as dynamic quenching mechanisms. The Job's plot exhibited stoichiometric ratio between metal ions and receptor as 1:1. Benesi Hildebrand equation was used to calculate association constant Ka (1.43 × 103 M-1) for Cu2+ ions. Fluorescence study revealed that the sensor (H) is capable to detect Cu2+ ions efficiently in aqueous medium without the bar of maintaining pH of the solution.

Host-guest complexation between β-cyclodextrin and phosphonium-based ionic liquid and influence of its inclusion complex on the binding property of paracetamol drug

Current research aimed to examine the process of forming inclusion complexes (IC) between β-cyclodextrin and a phosphonium-based ionic liquid i.e., trihexyltetradecylphosphonium bis-(2,4,4-trimethyl pentyl) phosphinate [THTDPP] by UV–Vis spectroscopy and FTIR methods. The co-precipitation technique was utilized to produce the solid IC of [THTDPP] with β-CD, and the Job plot method was employed to understand the 1:1 M ratio stoichiometry and the binding affinity. The Benesi-Hildebrand equation was used to calculate the binding affinity at three unique temperatures, which revealed an increase in the association constant (K) with rising temperature. The Van't Hoff equation was utilized to investigate multiple thermodynamic properties, including the ΔH0 (standard enthalpy changes), ΔS0 (standard entropy changes), and ΔG0 (standard Gibbs free energy changes). The FT-IR analysis indicated notable changes in the IR stretching frequency, providing further evidence of the IC formation. Additionally, the IC was further used to study the aggregation of the Paracetamol drug by UV–Vis spectroscopy and the results indicated a significant improvement in the binding of Paracetamol. Overall, this study sheds important light on the development and properties of IC between β-CD and a phosphonium-based ionic liquid and demonstrates their potential application as an effective drug delivery system.

A highly specific chalcone derivative grafted ethylcellulose fluorescent probe for rapid and sensitive detection of Al3+ in actual environmental and food samples

Al3+ is commonly utilized in daily life, however, the excessive accumulation of Al3+ within organisms can result in severe health problems. Herein, a highly efficient fluorescent probe EC-HTC for Al3+ was synthesized through chemical modification of ethyl cellulose. This probe exhibited a significant fluorescence enhancement response to Al3+, and it interestingly also possessed an obvious aggregation-induced emission (AIE) effect. The detection limit of probe EC-HTC for Al3+ was as low as 0.23 μM, and its pH usage range was as wide as 5–10. The complexation ratio of EC-HTC with Al3+ was determined to be 1:1 based on Job's plot, which was further confirmed by 1H NMR titration and HRMS analysis. Moreover, the probe EC-HTC was successfully employed for the determination of Al3+ in environmental and food samples. In addition, the probe EC-HTC compositing PS (polystyrene) electrostatic spun fiber membranes EHP with high specific surface area were prepared to achieve the rapid and portable detection of Al3+.

Synthesis and application of purine-based fluorescence probe for continuous recognition of Cu2+ and glyphosate

In this study, a novel fluorescent sensor, N,N-dimethyl-4-((2-(8-m-ethyl-9-(naphthalen-1-yl)-9H-purin-6-yl)hydrazineylidene)methyl)aniline(PHA), which was constructed via Schiff base reaction of purine derivatives and dimethylaminobenzaldehyde. This probe showed significant selective fluorescence quenching of Cu2+, and accompanying with an increase in Cu2+ concentration and a change in solution color from colorless to yellow. The outstanding features of PHA include low detection limit (0.429 μM), strong anti-interference ability and fast response time. We further investigated the chelation mechanism of PHA and Cu2+ by Job's plot experiment, density generalization theory (DFT), and the probe PHA can form a 1:2 complex with Cu2+ ions, leading to a fluorescence quenching process, thus realizing the rapid detection of Cu2+. In addition, this new fluorescent sensor [PHA-Cu2+] can be used to detect pesticide residues in solution. When the [PHA-Cu2+] system was mixed with glyphosate solution, that a fluorescence recovering was observed. This may be because glyphosate chelates more strongly with Cu2+ ions, making the copper ions dissociated from the [PHA-Cu2+] system. The detection limit of the fluorescent sensor [PHA-Cu2+] for glyphosate was 18.77 nM. Finally, the sensor system has been successfully applied in fluorescence imaging of glyphosate in living cells.

A highly selective and sensitive fluorescent probe for Zn2+ based on diarylethene with a thienyl hydrazide unit

Here, we designed and synthesized a new fluorescent chemical sensor diarylethene DTT-o bearing a thienyl hydrazide unit. DTT-o responded to Zn2+ in tetrahydrofuran solution with a significant fluorescent color change from dark to bright blue-green, achieving the data of the recognition of Zn2+. Probe DTT-o showed fast response, strong sensitivity and excellent selectivity to Zn2+. The Job's plot curve and HRMS confirmed that the complexation ratio of DTT-o to Zn2+ was 1:1. The calculation result showed that the detection limit of DTT-o for Zn2+ can be as low as 4.90 × 10−7 M, further indicated the high sensitivity of DTT-o to Zn2+. In addition, the utilization of DTT-o allows for the creation of logic gates, detection of Zn2+ in real water samples and test strips for in vitro detection of Zn2+.

A dual-functional coumarin-based fluorescent probe for turn off detection of Cu2+ and ratiometric detection of H2S and its applications in environmental samples and bioimaging samples

Bifunctional fluorescent probe has excited extensive interest in view of its dual-emission detection mode, favorable efficiency and low cost. Herein, a novel coumarin-based dual responsive fluorescent probe NNH was synthesized for response to Cu2+ and H2S with different fluorescence signals. This probe displayed a significant “turn-off” fluorescence response to Cu2+, and the limit of detection (LOD) for Cu2+ was calculated to be 0.356 µM. On the other hand, NNH exhibited a ratiometric fluorescence response to H2S with highly sensitivity (detection limit 4.266 µM), and the fluorescence color change from orange to cyan in the presence of H2S. The sensing mechanisms of NNH between Cu2+ and H2S were approved by Job's plot, ESI-MS analysis, and density functional theory (DFT) calculations. Besides, NNH could be served as a sensing tool for Cu2+ and H2S in environmental samples and living zebrafish.

Molecular recognition of carbonate ion using a novel turn-on fluorescent probe

A novel turn-on fluorescent probe 3 was synthesized by condensing salicylaldehyde and nicotinic hydrazide for the selective detection of CO32– in aqueous medium. Probe 3 exhibited a turn-on fluorescence response toward CO32– with excellent selectivity, sensitivity (DL = 2.76 μM), and good reversibility. The binding constant (K) of probe 3 with CO32– was calculated to be 5 × 103 M−1 (log K 3.69). The 1:1 stoichiometry of the complex between probe 3 and CO32– ions was confirmed by Job's plot and ESI-MS spectra. Deprotonation and hydrogen-bonding interactions are involved in the recognition of CO32– ion, which was also suggested by 1H NMR, ESI-MS spectra, and Density Functional Theory (DFT) calculations. Moreover, an INHIBIT type molecular logic gate was constructed by using 3:CO32– and CH3COOH as inputs and current signal as output. Owing to the practical applications, probe 3 demonstrated its efficiency in quantifying CO32– ion in real water samples through standard addition method, thus showcasing its potential in real environment. Further, the MTT assay indicated very low cytotoxicity (IC50 = 1 mM) of probe 3 and also the cell imaging experiments demonstrated the effective sensing of CO32– ions with probe 3 in the biological systems.

A Polycaprolactone-Capped ZnO Quantum Dots-Based Fluorometric Sensor for the Detection of Fe3+ Ions in Seawater.

Fe3+ ion plays a very active role in life, agriculture, and industry. Human health and the environment are seriously affected by the abnormal presence or excess of this cation. Therefore, the development of a fast, reliable, sensitive, and simple fluorescent probe to detect this cation is crucial. In the present paper, polycaprolactone-capped zinc oxide quantum dots were prepared for the determination of Fe3+ ions. The proposed fluorescent chemosensor exhibited a fluorometric and strong quenching effect toward Fe3+ ions at two wavelengths (303 and 602 nm). The limit of detection (LOD) was calculated as 0.410, and 0.333µM at the mentioned wavelengths. Also, the binding stoichiometric ratio was calculated as 1:1 by Job's plot. The findings indicated that the PCL@ZnO colorimetric chemosensor could be successfully applied with reliable, and good accuracy for the detection of Fe3+ ions in real seawater samples.

A combined theoretical and experimental study of ratiometric fluorescent Schiff base chemosensor for detection of Fe3+ ion and its anticancer activity

Schiff-base fluorescent chemosensor (E)-N-(4-(dimethylamino)benzylidene)quinolone-3-amine (DBQA) was synthesized and characterized by FT-IR,1H NMR,13C NMR, ESI-MS spectrometry and Single X-ray crystallographic studies. The synthesized chemosensor (DBQA) was used for the detection of Fe3+ successfully. UV-visible and fluorescence spectra of (DBQA) exhibits a ratiometric behaviour along with a bathochromic shift upon the successive addition of Fe3+. The fluorescence spectra of chemosensor (DBQA) were recorded followed by addition of concentrations of different metal ions and NH3. The chemosensor (DBQA) showed a favourable linear relationship between the fluorescence intensity and concentration of Fe3+ ion. DBQA exhibits a ratiometric response and illustrates high sensitivity (with a detection limit of 0.4 ​μM) and good selectivity for the Fe3+ ion over other transition metal ions. DBQA shows 0.6 ​μM detection limit for NH3 along with ratiometric behaviour also. The association constant (Ka) of chemosensor (DBQA) was found to be 1.455×102 ​M-1/2 for Fe3+. The mechanism of sensing of the present ratiometric fluorescent chemosensor (DBQA) was explained by ICT (Intra-molecular charge transfer) using DFT calculations. The interaction model of chemosensor (DBQA) with Fe3+ was determined to be 2:1 stoichiometry using Job's plot analysis and ESI-MS spectra which further confirms DFT studies. Moreover, tested DBQA ​+ ​Fe3+ was showed that remarkable anticancer activity against the HCT116 colon cancer cells by MTT assay. Novelty and importance of DBQA as it can be investigate, test or analyse of detect Fe3+ rapidly as compared to other tested ions. Lastly, DBQA can be investigate, test or analyse of Fe3+ in environmental and biological samples.

A ՙՙTurn-Off" Fluorescent Sensor for Selective Hg (II)based on Phenothiazine derivative.

Given how crucial it is to preserve a human-safe and sustainable environment, rapid discovery of possibly lethal heavy metals like Hg (II) has drawn a lot of attention in recent years. As a fluorescence "On-Off" sensor for the Hg2+ ion, a novel sensor known as (E)-2-((10-Octyl-10H-phenothiazin-3-yl)methylene)hydrazine-1-carbothioamide) (PTZHC) was synthesized. Coordination alters the organic molecules' electron densities, quenching the fluorescence's intensity. With the help of FT-IR and 1 H-NMR spectrum studies, the PTZHC was completely described. The Hg2+ ion was successfully detected using the PTZHC sensor even when there were other metal ions present. The limit of the detection was estimated to be 2.5 × 10-8 M and the Job's plot examination implied that PTZHC was bound to Hg2+ with a simple 1:1 stoichiometry in the suspension of CH3 CN/H2 O (9:1, v/v). To further cast light on the bridged impact on geometric and optoelectronic characteristics, time-dependent TD-DFT at the B3LYP/6-31G(d) level and density functional theory (DFT) were both examined.

Color based spectrophotometric determination of vericiguat using diazo coupling reaction; assisted computational calculations

A novel spectrophotometric method aided by computational techniques has been developed to determine vericiguat, a soluble guanylate cyclase stimulator used for reducing the risk of heart failure and cardiovascular mortality. Using density functional theory calculations, 8-hydroxyquinoline was identified as the best coupling agent for the spectrophotometric determination of vericiguat. The method involves the creation of a red-colored chromogen by combining vericiguat with sodium nitrite to form a diazonium ion, which then reacts with 8-hydroxyquinoline. The resulting complex exhibits distinct absorption peaks at 515 nm. Various factors influencing the diazotization process were investigated, and the concentration range of 1–12 μg/mL vericiguat was found to adhere to Beer's law. Job's plot analysis revealed a 1:1 stoichiometric ratio between vericiguat and 8-hydroxyquinoline. This reaction formed the basis for determining vericiguat spectrophotometrically, both in its pure form and in pharmaceutical formulations. Additionally, an analytical greenness metric was employed to evaluate the environmental friendliness of the proposed procedure. The results demonstrated that the method aligns with established values of green analytical chemistry metrics.

Encapsulation of hyperoside with acyclic cucurbiturils: Supramolecular binding behavior, water solubility and in vitro antioxidant activity

Hyperoside (Hyp) is a natural flavonol glycoside widely present in plants, which possesses important pharmacological activities including anti-inflammatory, anti-viral, organ-protection, antioxidant, and anti-tumor, etc. However, its poor water solubility and low oral bioavailability severely limit its further development for pharmaceutical uses. In this work, solid inclusion complexes of Hyp with two acyclic cucurbiturils (ACBs, M1 and M2) were prepared by the method of suspension. The formation of inclusion complexes was confirmed by Fourier transform infrared (FT-IR), powder X-ray diffraction (PXRD) and nuclear magnetic resonance (NMR) analyses. Based on Job's plot, proton nuclear magnetic resonance (1H NMR) spectroscopy, two-dimensional diffusion ordered spectroscopy (2D-DOSY), two-dimensional rotating-frame Overhauser enhancement spectroscopy (2D-ROESY) and molecular docking experiments, a 1:1 inclusion mode was rationally proposed. The binding stability constants (Ks) were determined by fluorescence titration, up to 4.22 × 104 and 6.97 × 104 L·mol-1 for Hyp/M1 and Hyp/M2, respectively. After inclusion complexation with ACDs, the water solubility of Hyp was elevated by more than 300-fold, which was much superior to that with cyclodextrins. Furthermore, in vitro antioxidant activity of Hyp was significantly promoted by formation of inclusion complexes. These results would inspire new strategies for further developments of Hyp for pharmaceutical uses.

Imidazole appended rotatable hydroxy quinoline scaffold as dual signaling fluorescent chemosensor: Detection of silver ions with hypsochromic shift and hydroxide ions with bathochromic shift and their LFP’s, anticounterfeiting, soil analysis and bio-imaging

An imidazole conjugated hydroxy quinoline based chemosensor (QBI) was developed for the specific dual detection of silver (Ag+) and hydroxide (OH−) ions by fluorimetric technique. QBI had weak fluorescent emission, upon binding with Ag+ and OH−, fluorescence intensity enhanced with a large hypsochromic shift for Ag+ ion and notable bathochromic shift for OH− ions respectively. Three modes of possible mechanistic pathways accounts for the detection of the Ag+ ions, restriction of the C–C free rotation between the quinoline and imidazole scaffolds, blocking of photoinduced electron transfer (PET) process assisted by the Intramolecular charge transfer (ICT) process. On other hand, the –OH moiety of QBI gets deprotonated during the process of detecting OH− ions. The binding stoichiometry of complexations was confirmed by Jobs plot, Benesi-hildebrand, 1H NMR titration, DFT analysis and ESI-TOF. The limit of detection (LOD) of QBI with Ag+ and OH− was found to be 3.53 × 10−8 M for Ag+ and 1.5 × 10−7 M respectively. Latent fingerprintvisualization (LFP), anti-counterfeiting applications, and soil analysis are merely a few instances of where QBI has been effectively put to use in the real world for the specific detection of Ag+ and OH− ions. Furthermore, receptor QBI was utilized in bacterial imaging against E.coli and pseudomonas pathogens for the detection of both ions.

Probing supramolecular complexation of the drug benserazide hydrochloride with hydroxypropyl-β-cyclodextrin by experimental and computational studies

Herein, we explore the supramolecular complexation of Benserazide hydrochloride (BNZ) with Hydroxypropyl-β-cyclodextrin (HP-β-CD) in an aqueous medium by means of UV–visible, surface tension, FT-IR, 1H NMR, 2D ROESY, DSC, PXRD and molecular docking study. These studies suggest the effective complexation of BNZ with HP-β-CD resulting in the formation of BNZ-HP-β-CD complex. Surface tension study and Job's plot confirm 1:1 stoichiometry of BNZ-HP-β-CD complex. FT-IR, 1H NMR and 2D ROESY studies suggest the possible binding mode of BNZ into the cavity of HP-β-CD. The binding constant (Ka) of BNZ-HP-β-CD complex indicates the affinity of HP-β-CD for BNZ. The estimated negative free energy of binding reveals that the complexation process is thermodynamically feasible. PXRD analysis confirms the formation of BNZ-HP-β-CD inclusion complex. DSC analysis shows the enhancement in the thermal stability of BNZ after complexation with HP-β-CD. The molecular docking study introduces the most stable binding orientation of BNZ within the cavity of HP-β-CD. The complex expresses better cytotoxic effect than free BNZ on both lung carcinomic A549 cell line and ovarian SKOV3 cancer cell line. Furthermore, the considerable improvement in the antioxidant activity of BNZ is registered after encapsulation.