ABSTRACT Zirconium is utilized in various industrial and scientific activities, paving the way for its release into the environment and imposing a number of health risks; hence, it is crucial to develop strategies for its detection. In this study, we describe the synthesis of organosilanes [compounds (3a–3c)] and its Silatranes [compounds (4a–4c)] via a simple methodology, that is, a transesterification reaction. The synthesized silatrane (compound 4b) was immobilized on magnetic nanocomposites and was characterized using different techniques such as XRD, EDX, SEM, and IR spectroscopy. Moreover, the silatrane and its nanocomposites selectively detect Zr(IV) with a good limit of detection (LOD), that is, 10.6 µM and 150 nM, respectively. The binding mechanism was confirmed by DFT calculations. A molecular docking study was carried out against Monoamine oxidase‐B, and results showed a good binding energy of −8.75 kcal mol −1 .

In this study, we have synthesized a piperazine-based Schiff base alkyne (PSBA) as an efficient UV-visible chemosensor for Zn (II). PSBA was characterized using 1H NMR, 13C NMR, FT-IR, mass spectrometry, and DFT. TGA indicated high thermal stability of PSBA. Job's plot reveals a 1:1 metal-to-ligand binding stoichiometry, with a limit of detection (LOD) of 0.1 x 10-7 M and an association constant (Ka) of 4 x 102 M- 1 from the B-H plot. Molecular docking with carboxypeptidase (PDB ID: 1ac5) yielded a binding score of -9.79 kcal/mol. DFT provided theoretical insights into PSBA-Zn (II) complexation, confirmed experimentally by mass spectrometry and FT-IR. PSBA exhibited notable antibacterial, antioxidant, and anticancer activities.

Uraria picta (Jacq.) Desv. ex DC. (Family: Papilionaceae) known as Prishniparni, traditionally used for therapeutic purposes as one of the ingredients of Dashmula over the past few decades to treat a variety of health conditions, including respiratory infections, cardiovascular disorders, fever, parasitic worm infestations and microbial infections. Despite the reliance on therapeutic checkpoints underscoring its ethnopharmacological significance, comprehensive studies on the phytochemical composition and safety profile of the plant remain limited. The present study seeks to provide some insights into this context by assessing the toxicological profile and the phytochemical characteristics of U. picta prepared using Soxhlet and percolation methods with H2O and methanolic solvents. Phytochemical screening established the presence of flavonoids in all of these extracts, with alkaloids, amino acids, and anthraquinones prevalent only in Soxhlet-derived extracts. Of these, UP/Soxhlet/H₂O extract showed outstanding blood compatibility in hemolytic tests and retained cell viability greater than 80% in MDBK cell lines, reflecting minimal cytotoxicity. Acute oral toxicity study in BALB/c female mice, conducted according to OECD guidelines at 5000 mg/kg dose, did not show any signs of mortality or body weight, organ histology, hematological values, nitric oxide content, or adverse effects on tissue histology. Results suggested that the U. picta possesses considerable therapeutic potential with a high safety margin, endorsing its traditional use and supporting its future application as a safe oral remedy for treating infectious and inflammatory conditions as well as for development of the non-toxic natural product for use in formulations of herbal drugs.

In this research article, we have successfully synthesized a Symmetric Bis Schiff Base compound and it was thoroughly characterized utilizing various spectroscopic techniques such as proton (1H) NMR, carbon (13C) NMR, and mass spectrometry. Compound DSB was found to detect very selectivity Sn(II) as determined through UV-visible spectroscopy. The greater sensitivity of DSB toward Sn(II) was evident as the value of limit of detection (LOD) came out to be 82.31 nM. Additionally, Job's plot supported 1:1 stoichiometric binding of DSB and Sn(II). In addition to its sensing ability, the compound demonstrated noteworthy anti-cancer activity, evaluated through both in vitro experiments and molecular docking studies. This versatile strategy, encompassing Sn(II) detection, and anti-cancer potential, highlights the promise of this Symmetric Bis Schiff Base chemosensor as an effective tool for applications in both environmental monitoring and biomedical research.

Heterocyclic metal-organic frameworks (MOFs) have emerged as highly versatile materials due to their tunable porosity, multidimensional structures, and high surface activity. These distinctive properties make heterocyclic MOFs and their compounds containing heterocyclic moiety excellent candidates for various electrochemical sensing applications, particularly in beverage analysis. This review provides an in-depth exploration of heterocyclic MOF-based electrochemical sensors (ECSs), emphasizing their integration with metal nanoparticles to enhance sensitivity, selectivity, and stability. MOFbased sensors are widely employed in different electrochemical techniques such as electrochemical impedance spectroscopy, potentiometry, and voltammetry for quality assessment. The large surface area and ability of heterocyclic MOFs to form bonds with various functional groups significantly enhance their sensing applications. In addition, hybrid materials of MOFs incorporating metal nanoparticles improve their catalytic nature and electrical conductivity. These MOF-based composites are primarily used for detecting trace contaminants in beverages. This review highlights the advancements and applications of heterocyclic MOFs as ECSs in the food industry.

N-((3,4-Dimethylthiophen-2-yl)methylene)-1H-inden-4-amine (SNB) was synthesized by condensation reaction between 3,4-dimethylthiophene-2-carbaldehyde and 1H-inden-4-amine. The pharmacokinetic potential of the synthesized compound SNB was determined using ADMET profiling, revealing its potential as a potent drug. Further, in silico molecular docking studies against the target cancerous protein (pdb id:2xao) showed excellent binding energy of-7.58 KcaL/moL, thus highlighting its potential as anti-cancer drug. Theoretical insights, supported by computational studies, validate the stability and biological relevance of SNB. This study establishes a foundation for advancing Schiff base chemistry in targeted disease treatment and broadens its applications in medicinal chemistry.

Tetrazole compounds are versatile scaffolds with significant biological properties, often serving as bioisosteres for cis-amide linkages in peptidomimetics and as substitutes for carboxylic acids. However, despite their extensive applications in medicinal chemistry, the potential of integrating tetrazole units with organosilicon frameworks remains largely unexplored, particularly for addressing neurodegenerative disorders like Alzheimer’s disease (AD). This research aimed to synthesize tetrazole-allied organosilanes and organosilatranes, investigate their structural transformations, and assess their potential biological applications, particularly in the treatment of AD. The synthesis of tetrazole-allied organosilanes and organosilatranes was achieved using a ZnBr2-catalyzed click chemistry approach and transesterification reactions. The compounds were characterized by infrared (IR) spectroscopy, proton (1H) and carbon (13C) nuclear magnetic resonance (NMR) spectroscopy, and mass spectrometry. Pharmacokinetic profiles, bioactivity scores, and toxicity assessments were conducted using MOLINSPIRATION, PreADMET, and GUSAR ONLINE tools. Molecular docking studies were performed to evaluate the inhibitory activity of the synthesized compounds against human acetylcholinesterase (AChE). The synthesized tetrazole-allied compounds exhibited promising pharmacokinetic properties, bioactivity scores, and low toxicity profiles. Molecular docking studies indicated that all synthesized compounds showed strong inhibitory activity against human AChE with a binding energy of -9.50 kcal/mol, -10.06 kcal/mol, -9.76 kcal/mol and -8.32 kcal/mol, suggesting potential efficacy of compounds in AD treatment. By addressing the research gap in the synthesis and application of tetrazole-based organosilicon compounds, the study highlights their potential in biological applications, particularly as candidates for AD treatment.

A novel Schiff base compound, THSB, was synthesized and thoroughly characterized using 1H and 13C NMR, mass spectrometry, and single-crystal X-ray diffraction. Motivated by the well-documented chelating and biological properties of Schiff bases, the compound was evaluated for dual functionality. UV-Visible spectroscopic studies demonstrated its high selectivity and sensitivity towards Cu(II) ions, with a low detection limit of 6.28 x 10-9 M, showcasing its potential as an efficient colorimetric sensor. Furthermore, molecular docking studies revealed a strong binding affinity of THSB towards inducible nitric oxide synthase (iNOS), with a binding energy of -9.44 kcal/mol, suggesting its potential role in modulating nitric oxide levels relevant to cancer therapy. Hydrophobic interactions were found to play a key role in the compound's binding mechanism. These results highlight THSB as a promising bifunctional molecule for both metal ion detection and therapeutic applications

In this study, a quick-sensing naphthalene Schiff base receptor ((1E,1 ' E)-N,N-(naphthalene-1,5-diyl)bis(1-(4-(prop-2-yn-1-yloxy)phenyl)methanimine)) denoted as 4 was synthesized in order to meet the urgent requirement for Sn(ii) detection. 4 was well characterized using NMR spectroscopy (1H and 13C) and mass spectrometry. Its structure was elucidated through single-crystal X-ray diffraction. Photophysical studies using UV-visible spectroscopy showed a remarkable selectivity and sensitivity of 4 for Sn(ii). The binding constant was found to be 1.9 x 103 M-1 and exhibited a low limit of detection of 0.057 ppm. Job's plot confirmed the 1 : 1 stoichiometry, i.e., the binding between 4 and Sn(ii). Furthermore, real sample analysis performed using the receptor yielded a favorable outcome. Furthermore, ADMET and Molinspiration studies were conducted to assess the pharmacokinetic properties of 4. 4 showed great antibacterial properties against E. coli. Molecular docking was also carried out against the 1HNJ receptor of E. coli, which proved the potential antibacterial efficiency of 4.

This study focuses on the design, synthesis, and evaluation of nine newSchiff bases 3(a-i) derived from a condensation reaction between 4-amino-1,2,4-triazol-3-one and diverse aldehyde derivatives. These compounds were synthesized through an efficient and straightforward protocol, yielding high-purity products. Comprehensive characterization was performed using 1H and 13C NMR spectroscopy, elemental analysis, and mass spectrometry to confirm the molecular structures. Additionally, single-crystal X-ray diffraction analysis elucidated the detailed structures of three representative compounds (3b, 3f, and 3g). The antifungal potential of the synthesized Schiff bases was investigated via molecular docking studies against the fungal protein target (PDB ID: 2RKT). The docking results revealed binding energies ranging from -5.87 kcal/mol to -8.37 kcal/mol, highlighting significant variations in ligand-protein affinity. Notably, compounds 3g and 3j demonstrated the highest potential antifungal activity, attributed to their unique structural features, such as the presence of a sulfur atom and cyclohexane moiety, respectively. These findings suggest that the synthesized Schiff bases exhibit promising inhibitory potential and could serve as candidates for developing new antifungal therapies.

In this study, we have designed and synthesized a chemosensor, isatin-based triazole-linked silanes ( ITS ), employing the Cu(I)-catalyzed Azide-Alkyne cycloaddition reaction (CuAAC) and the synthesized silanes has been well characterized through various analytical techniques, including FT -IR, 1 H NMR, 13 C NMR, and ESI-MS. The developed sensor exhibited the capability to detect Ni 2+ ion in a methanol/water solution (9:1, v/v) by manifesting different absorbance changes and fluorescence. In the fluorescence mode, the addition of Ni 2+ ion triggers a " Turn -OFF " response in the sensor, demonstrating an ultratrace detection limit of 2.49 x 10 -7 M. Successful grafting of organosilane onto silica nanoparticles has been achieved, and these new silane-coated nanoparticles demonstrate enhanced sensing abilities for Ni 2+ ions, with a detection limit of 1.56 x 10 -8 M. Stoichiometric data reveals a 1:1 coordination between the sensor and Ni 2+ ion. Furthermore, both the synthesized alkyne and silane underwent examination for their drug -likeness profiles, providing valuable insights.

The current article emphasizes the synthesis of 1,2,3-triazole functionalized organosilanes, 6(a-b) via CuAAC reaction. The organosilane 6a has been utilized for the colorimetric detection of Zr (IV). The absorption properties of 6a have been studied and it has shown selectivity towards Zr (IV), with a limit of detection value of 1.23 x 10- 8 M. The Job's plot analysis has confirmed a 1:1 binding stoichiometry ratio of 6a with Zr (IV). The potential binding site of 6a for Zr (IV) has been confirmed using 1H NMR spectra of the metal-ligand complex. The real sample analysis has been performed with wheat flour. The DPPH and ABTS assay have revealed the antioxidant potential of compound 6a, with an IC50 value of 2.251 mu M and 1.797 mu M, respectively. Additionally, the molecular docking study of ligand 6a with tyrosinase has been performed, which demonstrates the antioxidant activity of the ligand, with a binding energy of -8.71 kcal mol- 1.

In this study, a rapid-sensing material featuring azomethine functionalized Schiff base has been developed to address the pressing need for zirconium detection. The sensor demonstrates remarkable selectivity for zirconium (IV) ions, surpassing its performance with respect to other relevant metal ions. The elucidation of compound structures was accomplished through X-ray crystallography, unveiling a new approach to zirconium (IV) ion detection with a high binding constant of 8.01 x 104 M-1 and an exceptionally low limit of detection (LOD) of 31.5 nM. Moreover, the binding stoichiometry between Probe 4a and Zr(IV) was determined to be 1:1, as confirmed by both Job's plot analysis and spectroscopy analysis. Successful Zr(IV) ion detection in real samples was achieved using synthesized compound 4a. Furthermore, compound 4a exhibits notable antibacterial and antioxidant properties. Molecular docking analysis with the TLR-4 receptor protein supports the antibacterial efficacy of compound 4a, revealing a robust binding energy of-8.23 kcal mol-1.

Designing and synthesis of efficient, sensitive, and affordable networks for the detection of environmental toxins has become a pressing social necessity. Here, using the click technique, we have produced a recent series of 1Htetrazol-5-yl organosilane derivatives. Utilizing spectroscopic methods like IR, 1H NMR, 13C NMR and Mass spectrometry, all derivatives were characterized. The derivative 3a was investigated for sensing studies with the aid of absorption spectroscopy and discovered to be selective and specific solely for trace Vanadium(V) metal ions. Additionally, the LOD (limit of detection) and association constant calculations were used to determine the sensing and binding capacity of ligand 3a. For testing the developed sensor for actual use, the reversibility, time response, pH and metal interference studies were also investigated. To determine the stoichiometric ratio of ligand: metal, Job's plot was utilized. The real sample analysis was done to check the applicability of designed sensor. In order to examine the biological effects of tetrazole-based organosilane 3a, molecular docking calculations with the Escherichia coli bacteria were done. The selected ligand was proven to have an acceptable docking score with a binding energy of -7.78 kcal/mol. The theoretical calculations were performed on Gaussian 03 program by relaxing the structures using Density functional theory.

Chromium is known to play an important role in various metabolic pathways; however, its excessive use can result in negative impact on mankind, this necessitates the development of sensors for Cr(III) ion. The current study has incorporated the synthesis of ether derived Schiff base allied silanes 4 a-4 d, which have been characterized using H-1 NMR, C-13 NMR and mass spectrometry. The spectroscopic technique of UV-visible has been utilized to study the sensing behaviour of probe 4 a, resulting in a good sensing ability towards Cr(III) ion, yielding a detection limit of 4.2x10(-7) M and an association constant value of 2.25x10(6) M-1. In order to study the stoichiometric binding between probe and metal ion, Job's plot method has been employed which shows 1 : 1 binding ratio. The mechanism of binding has been studied via H-1 NMR, UV-visible, FT-IR spectroscopy and mass spectrometry. The binding has been further supported by DFT. The real sample analysis has been performed to validate the utility of the synthesized sensor in practical applications. The theoretical tool of molecular docking has been considered to study the protein-ligand interaction between S. aureus bacterial protein and ligand 4 a, yielding a value of -7.63 kcal/mol for binding energy.

Acetaminophen, commonly known as paracetamol, is a widely used analgesic and antipyretic drug that is frequently found in over-the-counter and prescription medications. Due to its extensive use, precise monitoring of acetaminophen levels is crucial for ensuring patient safety, especially to prevent accidental overdoses which can lead to severe liver damage. In this study, a novel electrochemical sensor based on graphene oxide (GO) functionalized with silatrane was developed for the detection of acetaminophen. The hybrid material was synthesized and electrodeposited on a glassy carbon electrode, providing a highly selective, sensitive, and reproducible platform for acetaminophen detection. The sensor exhibited a linear detection range from 2.5 to 100 mu M with a limit of detection of 84.8 nM. The effectiveness of this GO-based sensing platform was demonstrated through the successful quantification of acetaminophen in pharmaceutical tablets such as Dolo 650, Paracip, and Crocin. The results highlight the potential application of this sensor in quality control and safety monitoring of pharmaceutical formulations, ensuring accurate determination of acetaminophen content.

The study delves into the synthesis of diazenyl-propargyl appended imine functionalized moiety (4) emphasizing its structural dynamic, Fe(III) sensitivity, and anticancer potential. The synthesized compound was characterized via NMR (H-1,C-13), TGA, mass spectrometry, and single-crystal X-ray crystallography. The color transition of the compound from yellow to red demonstrates naked-eye sensing for Fe (III), validated by UV-visible spectroscopy. The limit of detection (LOD) and Association Constant (K-a) were calculated from the linear calibration curve and the B-H plot come out to be 28.71 nM and 2.17 x 10(5) M-1, respectively. As per Job's plot Fe(III) binds to probe (4) in 1:1 stoichiometry. The interaction of probe (4) with Fe(III) has been examined through VSM (vibrating spectrum magnetism) study, FT-IR, H-1 NMR and mass spectrometry. The pharmacokinetic properties of the synthesized compound were assessed, emphasizing absorption, distribution, metabolism, excretion and toxicity. The cytotoxicity assay using SAF-1 cell line indicated that the compound is nontoxic. Also compound (4) showed positive response on cervical cancer cells line and this anti-cancer potential has been further explored through molecular docking analysis.

This paper presents the synthesizes and characterization of chalcone appended organosilane linked triazole and its immobilization over silica nanoparticles.TP-NPs sensing of methyl parathion over biologically relevant ions were done by UV–Visible and fluorescence spectroscopy. Also, its real time application for the detection of methyl parathion in agricultural soil and water samples were done. Moreover, molecular docking studies revealed the probe’s inhibitory response towards AChE human protein.

This article illustrates the successful formation of Schiff base of 3-methyl-2-thiophenecarboxyaldehyde based silanes and their corresponding silatranes and silocanes, which were thoroughly characterized by NMR (1H and 13C) and mass spectrometry. Compound 3a selectively detect Sn(II) metal ion over other relevant metal cations by UV-Visible and fluorometric spectroscopic experiments with low limit of detection (LOD) values of 3.725 x 10-8 M and 4.32 x 10-9 M and binding constant values of 0.479 x 107 M-1 and 1.1802 x 1010 M-1, respec-tively. Job's plot supports the 1:1 stoichiometric binding of compound 3a to Sn(II) metal ion. Pharmacokinetic properties of the synthesized drugs were also studied using MOLINSPIRATION and ADMET (absorption, distri-bution, metabolism, excretion, and toxicity) software, and they gave satisfactory results. Good anti-oxidant properties were shown by compound 3a with IC50 value 15 +/- 2.07. However, antioxidant therapy has potent benefit in treatment of malaria [1]. As a result, the protein of malaria Plasmodium falciparum was employed in a molecular docking experiment with compound 3a to investigate the compound's potential anti-malarial activity, and it produced extremely good results with a binding energy of-6.43 Kcalmol-1. Furthermore, the compound 3a's recovery of Sn(II) in water samples was tested with a recovery percentage greater than 95 which suggests it can be employed in real time applications.

Here, in this article, we present the design and synthesis of 1,2,3-triazole allied Schiff base functionalized organosilanes 6(a-e) utilising single step approach. These compounds were further characterised using NMR (1H, 13C) and mass spectrometry. Furthermore, UV-Visible and fluorescence spectroscopy showed that compound 6a had a high selectivity to Sn(II) and Al(III) metal ions compared to other relevant metal ions with low limit of detection (LOD) values. Suppression of -C=N isomerization, constrained intramolecular charge transfer (ICT), and complexation with Sn(II)/Al(III) ions (Chelation Enhanced Fluorescence (CHEF)) results in probe 6a's enhanced turn on fluorescence toward the detection of Sn(II) and Al(III) ions. Probe 6a was a strong candidate for the detection of Sn(II) and Al(III) ions due to its selectivity, reversibility, and competitiveness. Since the detecting phenomenon can be reversed, the sensor 6a perfectly mimics the INHIBIT molecular logic gate. Also, computational study utilising DFT technique was used to shed light on the complexation mode of 6a with Sn(II) and Al(III) metal ions. The compound 6a's antibacterial activity has also been successfully tested against Grampositive (Staphylococcus aureus) and Gram-negative (Escherichia coli) bacteria. Additionally, the compound 6a was docked to the E. coli and S. aureus proteins, which exhibited excellent results with binding energies of -7.18 Kcal mol-1 and -7.05 Kcal mol-1, respectively. As both in-vitro and docking studies demonstrated anti-bacterial activity of the probe 6a, it may be anticipated that the probe has potential to serve as anti-bacterial drug in nearly future.