Throughout the recent years, water bodies have been significantly contaminated via various industrial and pollution wastes posing threats to the living. To tackle the situation, Lignin-Based Hydrogels have appeared as a material with great potential for wastewater treatment. Biomass-derived polymers for wastewater treatment present a sustainable replacement to plastics based on petroleum owing to its biocompatibility, affordability, eco-friendliness and biodegradability. After cellulose the lignin is the second highest polyaromatic bio-polymer in plants. And serves as the Earth's primary renewable source for aromatic materials. Structurally, it is a cross-linked polymer enriched with hydrophilic functional groups like hydroxyls, methoxyls, carbonyls that makes it a promising precursor towards hydrogel development. This review focuses on hydrogels based on lignin, highlighting their synthesis, traits and potential functions in water treatment. It also examines various methods for extracting lignin from different raw materials. Challenges and limitations associated with real-world applications of LBHs are addressed and along with prospects for future research. Ultimately, this review provides valuable insights into developing sustainable hydrogels based on lignin for efficient elimination of aquatic contaminants.

The growing industrial use of Sn(II) causessignificant hazards to both human and the atmosphere, demand the fast need for the development of a sensor capable of selectively and sensitively detecting Sn(II). Herein, a bis(1,2,3-triazolyl) functionalized with 4-(diethylamino)-2-hydroxybenzaldehyde was synthesized as a dual-function sensor for absorption and fluorescence detection, with a focus on its interaction with Sn(II) ions. The prepared sensor was characterized using IR,1H and 13C NMR spectroscopy along with mass spectrometry. The sensor exhibited anincrease in fluorescence intensity upon addition of Sn(II) with detection limit of 75.9 nM. The1H-NMR spectra, MS spectrum, andGaussian calculations confirmed the interactions between the sensor and Sn(II). The sensor demonstrated excellent pH stability and photostability. The real sample analysis of Sn(II) was performed using drinking and distilled water, yielding a recovery rate of up to 97.47 %.Additionally, the sensor was evaluated using Prediction of Activity Spectra (PASS) analysis, suggesting CDP-glycerol glycerophosphotransferase (CGPTase) inhibitor activity. Based on these findings,molecular docking study was performed with CDP-glycerol glycerophosphotransferase (PDB code 8VA1), demonstrating potential inhibitory activity with a binding energy of −7.64 kcal/mol. These results suggest the potential of triazole-based sensors for metal ion sensing and in silico antibacterial application, specifically targeting key enzymes involved in bacterial cell wall stability.

The core-shell type structure of metal-dielectric nanoparticles has great applications in the fields of nanophotonics and biomedical sciences due to the plasmonic properties of metals and field enhancements at metal-dielectric interfaces. The present study reveals critical insights into the influence of these properties on the optical trapping of core-shell nanoparticles, investigated using generalized Lorenz-Mie theory. Specifically, the presence of Fano resonance is discussed based on the size contribution of the core and shell and its influence on the directionality of the scattering force. Furthermore, the effects of optical nonlinearity on the appearance of Fano resonance and trapping efficiency are explored under femtosecond pulsed excitation.

Exposure to heavy metals, even at minimal levels, poses serious health risks to both humans and animals. Therefore, the demand for innovative and efficient sensing materials using advanced methodologies is rapidly increasing. In this research, a new series of naphthol-triazole linked organosilane (6MNT) was successfully synthesized via a Cu(I)-catalyzed click reaction and thoroughly characterized through FT-IR, H-1 and C-13 NMR, and mass spectrometry. The UV-Visible and fluorescence spectroscopic analysis of 6MNT revealed its remarkable selectivity toward V (III) in the presence of other metal cations. Detection limits (LOD) of V (III) were measured as 2.9 x 10(-7) M and 4.4 x 10(-8) M using absorption and emission spectroscopy, respectively. DFT calculations performed via Gaussian 09 software provided insight into the binding interactions between 6MNT and V (III). The molecular docking and MD simulation studies indicated a strong binding affinity (-6.95 kcal/mol) and stable interactions of 6MNT with the active sites of vanadium apochloroperoxidase protein, highlighting its potential biological relevance.

Heavy metal pollution poses significant environmental threats due to the non‐biodegradable, persistent, and toxic nature of these metals. They accumulate in various environmental components, leading to contamination of water, soil, and air, which adversely affects ecosystems and human health. In the current study, a new set of 3‐benzyloxy aniline‐derived Schiff bases have been synthesized. Various spectroscopic techniques, including 1 H and 1 3C NMR, IR, TGA, and mass spectrometry have been used to characterize the synthesized Schiff Bases, 4(a‐d). Among them, 4c demonstrated exceptional selectivity and sensitivity for Al(III) characterized by a color change from colorless to pale yellow with a detection limit of 14.2 × 10 −8 M. Metal, complex of 4c and Al(III) has been synthesized and characterized using ( 1 H and 13 C) NMR, FT‐IR and mass spectrometry. Compound 4c was assessed for its efficacy against aluminum toxicity in Vigna radiata (Mung bean) and exhibited significant results in promoting plant survival under extreme metal stress. The potential biological applications of Schiff Base, 4c were investigated through in‐silico studies targeting the protease enzyme pathway, which is crucial for the replication, survival, and various cellular functions of the dengue virus. The findings revealed a low inhibition constant of 383.45 n m and a high binding energy of −8.75 Kcal mol −1 , suggesting that ligand 4c may serve as an effective inhibitor against the dengue virus.

The presence of mercury ion (Hg (II)) in the environment is a serious health concern. Therefore, it is essential to measure and monitor the levels of Hg (II) in the environment to safeguard public health. This study focuses on the synthesis of carbohydrazide-based Schiff bases ( 4 - 5 ) and exhibit a red -shift in absorption upon addition of Hg (II) ion, making them highly selective and sensitive in detecting Hg (II). The confirmation of the synthesized compounds was achieved using ( 1 H and 13 C) NMR spectroscopy and mass spectrometry. Additionally, the detection limits towards Hg (II) were determined to be 7.56 x 10 -7 M and 1.42 x 10 -6 M for compounds 4 and 5 , respectively. The 1 H NMR spectra provided evidence of interactions between compounds 4 - 5 and Hg (II) ion. The compounds 4 and 5 were evaluated for Bioactivity, Drug likeness parameters and Prediction of Activity Spectra (PASS) analysis to design a new molecule with a favorable pharmacological profile. Based on the PASS results, molecular docking studies of compounds 4 and 5 were performed with Cholesteryl Ester Transfer Protein (CETP) (PDB ID: 2OBD), revealing inhibitory activity. These findings suggest the potential of these compounds as candidates for antihyperlipidemic or cholesterol -lowering agents.

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.

The current article reports the synthesis of 1,2,3-triazole appended Schiff base functionalized silanes. The organosilane 7a used for the colorimetric detection of Al (III). The absorption studies have been performed, resulting in a limit of detection values of 1.28 x 10-7M for the ligand7a.In order to validate the practical applicability of the synthesized probe, the real sample analysis has been performed with aluminium foil in distilled water. Further,the ligand 7a reversibility from [ligand 7a + Al (III)] complex upon EDTA addition can be utilised to build a molecular logic gate, with Al (III) and EDTA considered as inputs and the absorbance intensity at 433 nm considered as the output.The potential binding site of 7a for the Al (III) has been analysed by characterizing the metal-ligand complex using 1H NMR spectroscopy. The cytotoxicity assay of compounds 7(a-c) was performed using SAF-1 (ECACC n degrees 00122301), rendering thenon-toxicity of synthesized compounds. The binding energy of -10.16 Kcal mol- 1 demonstrated that the ligand 7a is a potent inhibitor for the butyrylcholinesterase enzyme and might be employed as an anti-Alzheimer agent in the future.

The present investigation supports the synthesis of Bis-Triazole allied S-heterocyclic based Schiff base via click chemistry and simple condensation approach. The molecular docking was performed on both the compounds which interprets that after the addition of Schiff base to Bis-Triazole moiety it showed better binding affinity for cytochrome p450 oxidase. Further the effect of compound-4 was seen on the seedling growth of Zea mays and Medicago sativa. When applied to Zea mays, compound-4 demonstrated its best benefits at a concentration of 0.5 mg L−1, whereas 10 mg L−1 of Medicago sativa displayed promising results. In addition, UV-Vis. Absorbance studies revealed that compound-4 selectively detects Co(II) in presence of several other metal ions, with good value of limit of detection and association constant.

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.

The identification of perilous metal ions and the treatment of diseases induced by microorganisms are critical areas requiring attention. We report herein the design and development of an acetylene-functionalized Schiff base compound 4, using a low-cost and straightforward approach. This compound 4 exhibits dual functions in the detection of harmful metal ions, particularly Al(III), as well as in the prevention of disorders caused by bacteria, specifically Staphylococcus aureus (S. aureus) and Bacillus subtilis (B. subtilis). It was well characterized through the utilization of diverse spectroscopic techniques, such as NMR (1H and 13C), FT-IR, and mass spectrometry. Furthermore, the complete structure clarification of the Schiff base compound 4 was revealed through the utilization of X-ray crystallography. The limit of detection (LOD) for Al(III) is 35.5 x 10-8 M, surpassing the WHO drinking water standard of 26.7 mu M, underscoring the high sensitivity of compound 4. The antibacterial activity of compound 4 has also been effectively evaluated on Gram-positive (S. aureus and B. subtilis) bacteria. Furthermore, compound 4 was docked to S. aureus and B. subtilis proteins, which represents outstanding outcomes with binding energies of -7.31 kcal/mol and -7.87 kcal/mol, respectively. The antibacterial activity of the compound 4 in both in vitro and docking studies suggests that it possesses the potential to serve as an antibacterial agent in the future.

In the current investigation, modified Schiff base triazole appended silatrane (MSBTAS) has been synthesized using a facile, copper(I) catalyzed alkyne azide cycloaddition (CuAAC) approach. The presence of three plant growth regulating moieties i.e. Schiff base, triazole and silatrane make MSBTAS a unique and an uncommon plant growth regulator (PGR). The effects of different concentrations of MSBTAS (25, 50, 100, and 200 µmol L−1) and three control set-ups on the root and shoot length of two staple crops i.e. Zea mays (corn) and Vigna radiata (mung bean) have been studied. MSBTAS did not show a dose-dependent relationship with the root and shoot length enhancement of the crops. The concentrations 50 µmol L−1 and 100 µmol L−1 were statistically different and better than the control groups for the increase in root and shoot length of Z. mays. For V. radiata, the concentrations 25 µmol L−1 for root length along with 25 µmol L−1 and 50 µmol L−1 for shoot length were statistically different and better than the relative control groups. The in-silico studies have been performed using molecular docking to understand the interaction between MSBTAS and the plant growth protein, resulting in a good binding energy of -7.07 kcal/mol. The docking results obtained with MSBTAS have been validated by comparing the docking results obtained with commercially available PGR, paclobutrazol.

A novel bis-Schiff base 4 has been synthesized in this manuscript, it is well characterised by different spectroscopic technique such as FT-IR, 1 H & 13 C NMR spectroscopy and Mass spectrometry, TGA analysis has done to check the thermal stability of compound 4 and it complexes with Al(III) and citric acid. Under the UV-visible spectrophotometer, chemosensor 4 detects Al(III) and citric acid and then comprehensive analysis of real sample using aluminium foil and lemon juice solution toward compound 4 were carried out to enhance to support for sensing application. The limit of detection (LOD) and association constant (Ka) of synthesized chemosensor 4 towards Al(III) are found to be 9 x 10 -6 M and 7 x 10 4 M whereas with citric acid are 2.6 x 10 -6 M and 1.8 x 10 5 M respectively. The binding ratio of the compound 4 with Al(III) and citric acid are found to be 1:1 ratio. Anti -cancer activity of the chemosensor 4 has responded maximum reduction of cell viability up to 61.5 % to compare with untreated control cell, furthermore to assess anticancer activity computationally, molecular docking study of the compound 4 against protein 5hu9 has shown maximum binding energy (-11.41 kcal/mole).

Thermally activated energy-barrier crossing is ubiquitous in physical, chemical, and biological processes. Most barrier-crossing attempts have insufficient energy to overcome the barrier; hence, productive transition paths that successfully cross the barrier are very rare compared to nonproductive fluctuations that enter the barrier region but return without crossing it. Recent experimental advances have yielded important insights into transition paths, but nonproductive attempts remain little studied experimentally or theoretically, even though they can reveal information about parts of the reaction energy landscape not visited during transition paths. Observing the diffusive dynamics of a bead hopping between bistable optical traps as a model system, we measured the duration, maximum position along the reaction coordinate, and occupancy statistics of unsuccessful crossing attempts. Experimental results agreed quantitatively with expectations of an analytical framework we derived from committor theory. Applying these analyses to a more complex example, DNA hairpin folding under tension, we found that some properties differed from those of transition paths, such as the asymmetric occupancies for folding and unfolding attempts, whereas others were similar, such as the diffusion coefficient reflecting landscape roughness. These results show how nonproductive crossing attempts can be detected and analyzed rigorously, enabling characterization of the full dynamics within the transition region.

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.

Alzheimer's disease (AD) is one of the leading neurodegenerative disorder whose cure is yet to be developed. Elevated levels of Aluminium ion and acetylcholinesterase in brain tissue are main concern for progression of AD. Hence, both detection of Aluminium ion and inhibition of acetylcholinesterase are important research areas that have gained attention. Aldol-generated chalcones and Click-derived triazoles are among the emerging privileged scaffolds for selective and sensitive detection of metal ions and as promising pharmacological drugs. The present work focuses on design and development of ‘chalcogenyl-based triazole coupled organosilane’ that could selectively detect neurotoxic Aluminium ion. The binding strength and ratio between the two was discovered from B–H plot and Job's plot method respectively from fluorescent studies. Further linear calibration curve was utilized to calculate the limit of detection (LOD). The possible binding site of chemosensor for Aluminium ion has been recognized from 1H NMR studies and DFT calculations. Molecular docking, a computational approach was used to scrutinize the synthesized ‘chalcogenyl based triazole coupled organosilane’ as whether it could inhibit the activity of acetylcholinesterase and thus be further examined as potent pharmacological drug in treatment of AD.

Metal ions have active roles in biochemical, industrial, and environmental processes. The design and develop-ment 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 re-strictions 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.

Among various anions, fluoride is one of the most essential because of its use in the treatment of osteoporosis and dental care, but excessive use can have negative effects on human health. Owing to these reasons, the present study addresses the efficient synthesis of 1,2,3-triazole hybrid organosilanes achieved via a copper-catalyzed azide-alkyne cycloaddition (CuAAC) click chemistry followed by the condensation reaction. The synthesized compounds were confirmed by (1H and 13C) NMR spectroscopy and mass spectrometry. The compounds 7a-7b showed high selectivity and sensitivity toward F- ions with limit of detection (LOD) of 1.11 x 10-6 M and 43 x 10-6 M respectively. The binding mode of compound 7a with F- was proven by Density functional theory (DFT) calculations. The in vitro antibacterial activity of synthesized compounds 7a-7b against two gram-negative (Escherichia coli and Pseudomonas aeruginosa) and one gram-positive (Staphylococcus aureus) bacterial strains were determined, and the results exhibited good inhibitory activity against gram-positive (Staphylococcus aureus). Additionally, molecular docking study was carried out to look into the interaction between compound 7a and the active sites of the S. aureus DNA gyrase (5CPH). The docking results revealed the better affinity for protein with binding energy of-6.55 kcal/mol.

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-gamma-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 C--N 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 x 105 M-1 for [ligand 4a + Cr3+] complex and the limit of detection for Cr3+ ions is observed as 6.06 x 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 coli and 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

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.